Skip to main content
SpringerLink
Log in

Ab initio Methods for Electronic Transport in Semiconductors and Nanostructures

  • Chapter
  • First Online:
Springer Handbook of Semiconductor Devices

Part of the book series: Springer Handbooks ((SHB))

  • 8677 Accesses

Abstract

The past decade has seen the growing use of ab initio methods to study theoretically not only the atomic and electronic structure of semiconductors but also their charge-transport properties. This chapter focuses on “intrinsic” charge transport (limited by scattering with phonons) and starts with a brief historical overview of early work, mostly based at first on the deformation potential theorem and, later, on empirical pseudopotentials and on the rigid-ion approximation, to calculate electron-phonon matrix elements in semiconductors. This historical overview is followed by an outline of the theoretical framework employed when using density functional theory. Having described the full-band Monte Carlo method to solve the Boltzmann transport equation, the chapter presents examples of the use of ab initio methods to study the low-field mobility, high-field transport, and device performance in silicon, group-III nitrides, and two-dimensional materials. Throughout the discussion attention is paid to the limitations of ab initio methods. Finally, the chapter discusses how ab initio methods are used to study the dielectric response of solids and charge transport in the quantum limit.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 309.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Hardcover Book
USD 399.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  1. Hänsch, W.: The Drift Diffusion Equation and Its Applications in MOSFET Modeling. Springer, Wien (1991)

    Book  Google Scholar 

  2. Baccarani, G.: Hfields: Proceedings of the NASECODE IV Conference, pp. 3–12. Boole Press (1985)

    Google Scholar 

  3. Rudan, M., Odeh, F.: COMPEL 5, 149–183 (1987)

    Article  Google Scholar 

  4. Fischetti, M.V., Laux, S.E.: Phys. Rev. B 38, 9721–9745 (1988)

    Article  Google Scholar 

  5. Geim, A.K., Novoselov, K.S.: Nat. Mater. 6(3), 183–191 (2007)

    Google Scholar 

  6. Zhang, W., et al.: Nano Res. 7, 1731–1731 (2014)

    Article  Google Scholar 

  7. Houssa, M., Dimoulas, A., Molle, A. (eds.): 2D Materials for Nanoelectronics. CRC Press-Taylor&Francis (2016)

    Google Scholar 

  8. Molle, A., et al.: Nat. Mater. 16, 163–163 (2017)

    Article  Google Scholar 

  9. Jones, R.O.: Rev. Mod. Phys. 87, 897–897 (2015)

    Article  Google Scholar 

  10. Hasnip, P.J., et al.: Philos. Trans. Series A Math. Phys. Eng. Sci. 372, 20130270 (2014)

    Google Scholar 

  11. Kresse, G., Hafner, J.: Phys. Rev. B 47, RC558 (1993)

    Article  Google Scholar 

  12. Kresse, G.: Ab initio molekular dynamik für flüssige metalle. Ph.D. Thesis (1993)

    Google Scholar 

  13. Kresse, G., Furthmüller, J.: Comput. Mater. Sci. 6, 15 (1996)

    Article  Google Scholar 

  14. Kresse, G., Furthmüller, J.: Phys. Rev. B 54, 11169 (1996)

    Article  Google Scholar 

  15. Giannozzi, et al.: J. Phys. Condens. Matter 21, 395502 (2009)

    Google Scholar 

  16. Giannozzi, P., et al.: J. Phys. Condens. Matter 29(46), 465901 (2017). https://doi.org/10.1088%2F1361-648x%2Faa8f79

    Article  Google Scholar 

  17. Vandenberghe, W.G., Fischetti, M.V.: Appl. Phys. Lett. 106, 013505 (2015)

    Article  Google Scholar 

  18. Baroni, S., et al.: Rev. Mod. Phys. 73, 515 (2001)

    Article  Google Scholar 

  19. Giustino, F.: Rev. Mod. Phys. 89, 015003 (2017)

    Article  MathSciNet  Google Scholar 

  20. Ziman, J.M.: Electrons and Phonons. Oxford University Press, Oxford (1958)

    MATH  Google Scholar 

  21. Zollner, S., Gopalan, S., Cardona, M.: Appl. Phys. Lett. 68, 614 (1989)

    Article  Google Scholar 

  22. Zollner, S., Gopalan, S., Cardona, M.: J. Appl. Phys. 68, 1682 (1990)

    Article  Google Scholar 

  23. Zollner, S., Gopalan, S., Cardona, M.: Phys. Rev. B 44, 13446–13451 (1991)

    Article  Google Scholar 

  24. Zollner, S., Gopalan, S., Cardona, M.: Semicond. Sci. Technol. 7, B137 (1992)

    Article  Google Scholar 

  25. Fischetti, M.V., Higman, J.: Monte Carlo Device Simulation: Full Band and Beyond, pp. 123–160. Kluwer Academic (1991)

    Google Scholar 

  26. Yoder, P.D., et al.: Semicond. Sci. Technol. 7, B357 (1992)

    Article  Google Scholar 

  27. Yoder, P.D., Natoli, V.D., Martin, R.M.: J. Appl. Phys. 73, 4378 (1993)

    Article  Google Scholar 

  28. Yoder, P.D., Natoli, V.D., Martin, R.M.: Semicond. Sci. Technol. 9, 852 (1994)

    Article  Google Scholar 

  29. Choi, H.J., Ihm, J.: Phys. Rev. B 59, 2267 (1999)

    Article  Google Scholar 

  30. Gunst, T., et al.: Phys. Rev. B 93, 035414 (2016)

    Article  Google Scholar 

  31. Hadjisavvas, G., Tsetseris, L., Pantelides, S.T.: IEEE Electron Device Lett. 28, 1018–1020 (2007)

    Article  Google Scholar 

  32. Restrepo, O.D., Varga, K., Pantelides, S.T.: Appl. Phys. Lett. 94, 212103 (2009)

    Article  Google Scholar 

  33. Di Ventra, M., Pantelides, S.T., Lang, n.d.: Phys. Rev. Lett. 84, 979–982 (2000)

    Google Scholar 

  34. Pecchia, A., et al.: Phys. E Low-Dimension. Syst. Nanostruct. 19, 139 (2003)

    Article  Google Scholar 

  35. Bardeen, J., Shockley, W.: Phys. Rev. 80, 72–80 (1950)

    Article  Google Scholar 

  36. Herring, C., Vogt, E.: Phys. Rev. 101, 944–961 (1956)

    Article  Google Scholar 

  37. Cohen, M.L., Bergstresser, T.K.: Phys. Rev. 141, 779 (1966)

    Google Scholar 

  38. Chelikowsky, J.R., Cohen, M.L.: Phys. Rev. B 14, 556 (1976)

    Article  Google Scholar 

  39. Fischetti, M., et al.: Nano-Electronic Devices: Semiclassical and Quantum Transport Modeling, pp. 183–247. Springer, New York (2011)

    Google Scholar 

  40. Fischetti, M.V., Vandenberghe, W.G.: Advanced Physics of Electron Transport in Semiconductors and Nanostructures. Springer, Berlin (2016)

    Book  Google Scholar 

  41. Allen, P.B., Heine, V.: J. Phys. C: Solid State Phys. 9, 2305–2312 (1976)

    Article  Google Scholar 

  42. Allen, P.B., Cardona, M.: Phys. Rev. B 27, 4760 (1983)

    Article  Google Scholar 

  43. Lautenschlager, P., Allen, P.B., Cardona, M.: Phys. Rev. B 31, 2163 (1985)

    Article  Google Scholar 

  44. Zollner, S., Gopalan, S., Cardona, M.: Solid State Commun. 77, 485–488 (1991)

    Article  Google Scholar 

  45. Varshni, Y.P.: Physica 34, 149–154 (1967)

    Article  Google Scholar 

  46. Poncé, S., et al.: J. Chem. Phys. 143, 102813 (2015)

    Article  Google Scholar 

  47. Maradudin, A.A., et al.: Solid State Physics, Suppl. 3, 2nd edn. Academic Press, New York (1971)

    Google Scholar 

  48. Kunc, K., Nielsen, O.H.: Comput. Phys. Commun. 17, 413 (1976)

    Article  Google Scholar 

  49. Shah, J., et al.: Phys. Rev. Lett. 59, 2222 (1987)

    Article  Google Scholar 

  50. Shichijo, H., Hess, K.: Phys. Rev. B 23, 4197–4207 (1981)

    Article  Google Scholar 

  51. Fischetti, M.V., et al.: Appl. Phys. Lett. 114, 222104 (2019)

    Article  Google Scholar 

  52. Tang, J.Y., Hess, K.: J. Appl. Phys. 54, 5139 (1983)

    Article  Google Scholar 

  53. Tang, J.Y., Hess, K.: J. Appl. Phys. 54, 5145 (1983)

    Article  Google Scholar 

  54. Brennan, K., Hess, K.: Solid-State Electron. 27(4), 347–357 (1984)

    Google Scholar 

  55. Kunikiyo, T., et al.: J. Appl. Phys. 75, 297–312 (1994)

    Article  Google Scholar 

  56. Abramo, A., et al.: IEEE Trans. Electron Devices ED-41, 1646 (1994)

    Article  Google Scholar 

  57. Fischetti, M.V., et al.: J. Technol. Comput. Aided Design 10, 1 (1996)

    Article  Google Scholar 

  58. Cartier, E.A., et al.: Appl. Phys. Lett. 62, 3339 (1993)

    Article  Google Scholar 

  59. Fang, J., et al.: IEEE Trans. Nucl. Sci. 66, 444 (2019)

    Article  Google Scholar 

  60. Fischetti, M.V., et al.: J. Phys. Condens. Matter 25(47), 473202 (2013)

    Article  Google Scholar 

  61. Wunsch, B., et al.: New J. Phys. 8, 318 (2006)

    Article  Google Scholar 

  62. Weinert, M., Wimmer, E., Freeman, A.J.: Phys. Rev. B 26, 4571 (1982)

    Article  Google Scholar 

  63. Schwarz, K., Blaha, P., Madsen, G.K.H.: Comput. Phys. Commun. 147, 71–76 (2002)

    Article  Google Scholar 

  64. Chen, Z., Polizzi, E.: Phys. Rev. B 82, 205410 (2010)

    Article  Google Scholar 

  65. Levin, A.R., Zhang, D., Polizzi, E.: Comput. Phys. Commun. 183, 2370–2375 (2012)

    Article  Google Scholar 

  66. Ke, S.H.: Phys. Rev. B 84, 205415 (2011)

    Article  Google Scholar 

  67. Mortensen, J.J., Hansen, L.B., Jacobsen, K.W.: Phys. Rev. B 71, 035109 (2005)

    Article  Google Scholar 

  68. Enkovaara, J., et al.: J. Phys. Condens. Matter 22, 253202 (2010)

    Article  Google Scholar 

  69. Clark, S.J., et al.: Z. Kristallogr. 220, 567–570 (2005)

    Article  Google Scholar 

  70. Gonze, X., et al.: Comput. Mater. Sci. 25, 478 (2002)

    Article  Google Scholar 

  71. Izquierdo, J., et al.: Phys. Rev. B 61, 13639 (2000)

    Article  Google Scholar 

  72. Soler, J.M., et al.: J. Phys. Condens. Matter 14, 2745–2779 (2002)

    Article  Google Scholar 

  73. Smidstrup, S., et al.: Phys. Rev. B 96, 195309 (2017)

    Article  Google Scholar 

  74. Smidstrup, S., et al.: J. Phys. Condens. Matter (2019)

    Google Scholar 

  75. Stokbro, K., et al.: Ann. N. Y. Acad. Sci. 1006, 212–226 (2002)

    Article  Google Scholar 

  76. Poncé, S., et al.: Comput. Phys. Commun. 209, 116–133 (2016)

    Article  MathSciNet  Google Scholar 

  77. Poncé, S., Margine, E.R., Giustino, F.: Phys. Rev. B 97, 121201(R) (2018)

    Google Scholar 

  78. Laasonen, K., et al.: Phys. Rev. B 47(16), 10142 (1993)

    Article  Google Scholar 

  79. Pickett, W.E.: Comput. Phys. Rep. 9(3), 115–197 (1989)

    Google Scholar 

  80. Blöchl, P.E.: Phys. Rev. B 50(24), 17953 (1994)

    Article  Google Scholar 

  81. Kresse, G., Joubert, D.: Phys. Rev. B 59, 1758 (1999)

    Article  Google Scholar 

  82. Feynman, R.P.: Phys. Rev. 56, 340 (1939)

    Article  Google Scholar 

  83. Fletcher, R.: Practical Methods of Optimization. Wiley, London (2013)

    MATH  Google Scholar 

  84. Baroni, S., et al.: Rev. Mod. Phys. 73(2), 515 (2001)

    Article  Google Scholar 

  85. Chaput, L., et al.: Phys. Rev. 84, 094302 (2011)

    Article  Google Scholar 

  86. Togo, A., Chaput, L., Tanaka, I.: Phys. Rev. 91, 094306 (2015)

    Article  Google Scholar 

  87. Togo, A., Tanaka, I.: Scr. Mater. 108, 1–5 (2015)

    Article  Google Scholar 

  88. Kurosawa, T.: J. Phys. Soc. Jpn. 21, 66 (1966)

    Google Scholar 

  89. Price, P.J.: Lasers, Junctions, Transport, vol. 14, pp. 249–308. Academic Press, New York, San Francisco, London (1979)

    Google Scholar 

  90. Jacoboni, C., Reggiani, L.: Rev. Mod. Phys. 55, 645 (1983)

    Article  Google Scholar 

  91. Jacoboni, C., Lugli, P.: The Monte Carlo Method for Semiconductor Device Simulation. Springer, Wien New York (1991)

    Google Scholar 

  92. Gilat, G., Raubenheimer, L.J.: Phys. Rev. B 144, 390 (1966)

    Article  Google Scholar 

  93. Gilat, G., Raubenheimer, L.J.: Phys. Rev. B 147, 670 (1966)

    Article  Google Scholar 

  94. Perdew, J.P., Burke, K., Ernzerhof, M.: Phys. Rev. Lett. 77, 3865–3868 (1996)

    Article  Google Scholar 

  95. Perdew, J.P., Zunger, A.: Phys. Rev. Lett. 77, 3865 (1996)

    Article  Google Scholar 

  96. Vanderbilt, D.: Phys. Rev. B 41, 7892 (1990)

    Article  Google Scholar 

  97. Gaddemane, G., et al.: Phys. Rev. B 98(11), 115416 (2018)

    Article  Google Scholar 

  98. Rivas, C., et al.: Appl. Phys. Lett. 78(6), 814–816 (2001)

    Google Scholar 

  99. Kao, K.H., et al.: J. Appl. Phys. 116(21), 214506 (2014)

    Article  Google Scholar 

  100. Goano, M., et al.: J. Appl. Phys. 88(11), 6467–6475 (2000)

    Google Scholar 

  101. Farahmand, M., et al.: IEEE Trans. Electron Devices 48(3), 535–542 (2001)

    Article  Google Scholar 

  102. Iveland, J., et al.: Phys. Rev. Lett. 110, 177406 (2013)

    Article  Google Scholar 

  103. Bertazzi, F., et al.: Appl. Phys. Lett. 106(3), 061112 (2015)

    Article  Google Scholar 

  104. Piccardo, M., et al.: Phys. Rev. B 89(48), 235124 (2014)

    Article  Google Scholar 

  105. Marcinkevicius, S., et al.: Phys. Rev. B 94(48), 235205 (2016)

    Article  Google Scholar 

  106. Rubio, A., et al.: Phys. Rev. B 94(48), 11810 (1993)

    Article  Google Scholar 

  107. Delaney, K.T., Rinke, P., Van de Walle, C.G.: Appl. Phys. Lett. 94(19), 191109 (2009)

    Article  Google Scholar 

  108. Chow, T.P., Ghezzo, M.: MRS Proc. 423, 69–73 (1996)

    Article  Google Scholar 

  109. Guo, Q., Yoshida, A.: Jpn. J. Appl. Phys. 33(5R), 2453 (1994)

    Article  Google Scholar 

  110. Schlipf, M., Gygi, F.: Comput. Phys. Commun. 196, 36–44 (2015)

    Article  Google Scholar 

  111. Verdi, C., Giustino, F.: Phys. Rev. Lett. 115, 176401 (2015)

    Article  Google Scholar 

  112. Giustino, F., Cohen, M.L., Louie, S.G.: Phys. Rev. B 76, 165108 (2007)

    Article  Google Scholar 

  113. Mostofi, A.A., et al.: Comput. Phys. Commun. 178(9), 685–699 (2008)

    Article  Google Scholar 

  114. Bulutay, C.: Semicond. Sci. Technol. 17(10), L59 (2002)

    Article  Google Scholar 

  115. Sun, C.K., et al.: Phys. Rev. B 59, 13535–13538 (1999)

    Article  Google Scholar 

  116. Lagerstedt, O., Monemar, B.: Phys. Rev. B 19, 3064–3070 (1979)

    Article  Google Scholar 

  117. Drechsler, M., et al.: Jpn. J. Appl. Phys. 34(9B), L1178 (1995)

    Article  Google Scholar 

  118. Witowski, A., et al.: Appl. Phys. Lett. 75(26), 4154–4155 (1999)

    Google Scholar 

  119. Suzuki, M., Uenoyama, T.: J. Appl. Phys. 80(12), 6868–6874 (1996)

    Google Scholar 

  120. Xu, Y.N., Ching, W.Y.: Phys. Rev. B 48, 4335–4351 (1993)

    Article  Google Scholar 

  121. Wang, S., et al.: J. Electron. Mater. 47, 1560–1568 (2018)

    Article  Google Scholar 

  122. Vitanov, S., Nedjalkov, M., Palankovski, V.: Numerical Methods and Applications, pp. 197–204. Springer, Berlin Heidelberg, Berlin, Heidelberg (2007)

    Google Scholar 

  123. Kim, K., et al.: Phys. Rev. B 56, 7363–7375 (1997)

    Article  Google Scholar 

  124. Bhapkar, U.V., Shur, M.S.: J. Appl. Phys. 82(4), 1649–1655 (1997)

    Google Scholar 

  125. Sarasamak, K., Limpijumnong, S., Lambrecht, W.R.L.: Phys. Rev. B 82, 035201 (2010)

    Article  Google Scholar 

  126. Fröhlich, H.: Adv. Phys. 3, 325 (1954)

    Article  Google Scholar 

  127. Levinshtein, M.E., Rumyantsev, S.L., Shur, M.S.: Properties of Advanced Semiconductor Materials: GaN, AIN, InN, BN, SiC, SiGe. Wiley, London (2001)

    Google Scholar 

  128. Chen, S., Wang, G.: J. Appl. Phys. 103(2), 023703 (2008)

    Article  Google Scholar 

  129. Albrecht, J., et al.: J. Appl. Phys. 83(3), 1446–1449 (1998)

    Google Scholar 

  130. Silveira, E., et al.: Phys. Rev. B 71, 041201 (2005)

    Article  Google Scholar 

  131. Collins, A.T., Lightowlers, E.C., Dean, P.J.: Phys. Rev. 158, 833–838 (1967)

    Article  Google Scholar 

  132. Taniyasu, Y., Kasu, M., Makimoto, T.: Appl. Phys. Lett. 89(18), 182112 (2006)

    Article  Google Scholar 

  133. Fang, J., et al.: Phys. Rev. Appl. 11, 044045 (2019)

    Article  Google Scholar 

  134. Akahama, Y., Endo, S., Narita, S.I.: J. Phys. Soc. Jpn. 52(6), 2148–2155 (1983)

    Article  Google Scholar 

  135. Morita, A.: Appl. Phys. A 39(4), 227–242 (1986)

    Google Scholar 

  136. Blöchl, P.E.: Phys. Rev. B 50, 17953–17979 (1994)

    Article  Google Scholar 

  137. Qiao, J., et al.: Nat. Commun. 5, 4475 (2014)

    Article  Google Scholar 

  138. Tran, V., et al.: Phys. Rev. B 89, 235319 (2014)

    Article  Google Scholar 

  139. Zhang, S., et al.: ACS Nano 8(9), 9590–9596 (2014)

    Google Scholar 

  140. Togo, A., Tanaka, I.: Scr. Mater. 108, 1–5 (2015)

    Article  Google Scholar 

  141. Fischetti, M.V., Vandenberghe, W.G.: Phys. Rev. B 93, 155413 (2016)

    Article  Google Scholar 

  142. Liao, B., et al.: Phys. Rev. B 91(23), 235419 (2015)

    Article  Google Scholar 

  143. Jin, Z., et al.: Appl. Phys. Lett. 109(5), 053108 (2016)

    Article  Google Scholar 

  144. Rudenko, A., Brener, S., Katsnelson, M.: Phys. Rev. Lett. 116(24), 246401 (2016)

    Article  Google Scholar 

  145. Trushkov, Y., Perebeinos, V.: Phys. Rev. B 95(7), 075436 (2017)

    Article  Google Scholar 

  146. International Technology Roadmap for Semiconductor: Process integration, devices, and structures

    Google Scholar 

  147. Gaddemane, G., et al.: J. Appl. Phys. 124(4), 044306 (2018)

    Article  Google Scholar 

  148. Liu, C.C., Jiang, H., Yao, Y.: Phys. Rev. B 84(19), 195430 (2011)

    Article  Google Scholar 

  149. Liu, C.C., Feng, W., Yao, Y.: Phys. Rev. Lett. 107(7), 076802 (2011)

    Article  Google Scholar 

  150. Yakovkin, I.: Surf. Sci. 662, 1–5 (2017)

    Article  Google Scholar 

  151. Mariani, E., von Oppen, F.: Phys. Rev. Lett. 100, 076801 (2008)

    Article  Google Scholar 

  152. Mariani, E., von Oppen, F.: Phys. Rev. B 82, 195403 (2008)

    Article  Google Scholar 

  153. Gornyi, I.V., Kachorovskii, V.Y., Mirlin, A.D.: Phys. Rev. B 86, 165413 (2012)

    Article  Google Scholar 

  154. Gornyi, I.V., Kachorovskii, V.Y., Mirlin, A.D.: Phys. Rev. B 92, 155428 (2015)

    Article  Google Scholar 

  155. Amorim, B., Guinea, F.: Phys. Rev. B 88, 115418 (2013)

    Article  Google Scholar 

  156. Mermin, n.d., Wagner, H.: Phys. Rev. Lett. 17, 1133 (1966)

    Google Scholar 

  157. Ong, Z.Y., Pop, E.: Phys. Rev. B 84, 075471 (2011)

    Article  Google Scholar 

  158. Rudenko, A.N., et al.: Phys. Rev. B 100, 075417 (2019)

    Article  Google Scholar 

  159. Han, M.Y., Kim, P.: Nano Convergence 1(1), 1–11 (2014)

    Google Scholar 

  160. Dürkop, T., et al.: Nano Lett. 4(1), 35–39 (2004)

    Google Scholar 

  161. Cui, Y., et al.: Nano Lett. 3(2), 149–152 (2003)

    Google Scholar 

  162. Tao, L., et al.: Nat. Nanotechnol. 10(3), 227 (2015)

    Article  Google Scholar 

  163. Li, L., et al.: Nat. Nanotechnol. 9(5), 372 (2014)

    Article  MathSciNet  Google Scholar 

  164. Desai, S.B., et al.: Science 354(6308), 99–102 (2016)

    Google Scholar 

  165. Delerue, C., Lannoo, M., Allan, G.: Phys. Rev. B 68(11), 115411 (2003)

    Article  Google Scholar 

  166. Giustino, F., Pasquarello, A.: Phys. Rev. B 71(14), 144104 (2005)

    Article  Google Scholar 

  167. Nakamura, J., et al.: J. Appl. Phys. 99(5), 054309 (2006)

    Article  Google Scholar 

  168. Zhang, G., et al.: IEEE Electron Device Lett. 29(12), 1302–1305 (2008)

    Google Scholar 

  169. Cartoixà, X., Wang, L.W.: Phys. Rev. Lett. 94, 236804 (2005)

    Article  Google Scholar 

  170. Kunc, K., Resta, R.: Phys. Rev. Lett. 51, 686–689 (1983)

    Article  Google Scholar 

  171. Resta, R., Kunc, K.: Phys. Rev. B 34, 7146–7157 (1986)

    Article  Google Scholar 

  172. Benedict, L.X., Louie, S.G., Cohen, M.L.: Phys. Rev. B 52, 8541–8549 (1995)

    Article  Google Scholar 

  173. Kozinsky, B., Marzari, N.: Phys. Rev. Lett. 96, 166801 (2006)

    Article  Google Scholar 

  174. Vasiliev, I., Öğüt, S., Chelikowsky, J.R.: Phys. Rev. Lett. 78, 4805–4808 (1997)

    Article  Google Scholar 

  175. Wang, L.W., Zunger, A.: Phys. Rev. Lett. 73(7), 1039–1042 (1994)

    Google Scholar 

  176. Meyer, B., Vanderbilt, D.: Phys. Rev. B 63, 205426 (2001)

    Article  Google Scholar 

  177. Del Sole, R., Fiorino, E.: Phys. Rev. B 29(8), 4631–4645 (1984)

    Google Scholar 

  178. Harl, J.: The linear response function in density functional theory. Ph.D. Thesis, Vienna, Austria (2008)

    Google Scholar 

  179. Laturia, A., de Put, M.L.V., Vandenberghe, W.G.: NPJ 2D Mater. Appl. 2, 6 (2018)

    Google Scholar 

  180. Hybertsen, M.S., Louie, S.G.: Phys. Rev. B 35(11), 5585 (1987)

    Article  Google Scholar 

  181. Kurokawa, Y., et al.: Phys. Rev. B 61, 12616 (2000)

    Article  Google Scholar 

  182. Adler, S.L.: Phys. Rev. 126(2), 413 (1962)

    Article  MathSciNet  Google Scholar 

  183. Wiser, N.: Phys. Rev. 129(1), 62 (1963)

    Article  Google Scholar 

  184. Zhng, S.B., Yeh, C., Zunger, A.: Phys. Rev. B 48, 11204 (1993)

    Article  Google Scholar 

  185. Shi, N., Ramprasad, R.: Phys. Rev. B 74(4), 045318 (2006)

    Article  Google Scholar 

  186. Fang, J., et al.: J. Appl. Phys. 119(3), 035701 (2016)

    Article  MathSciNet  Google Scholar 

  187. Guo, J.: Nanoscale 4, 5538–5548 (2012)

    Article  Google Scholar 

  188. Ouyang, Y., Yoon, Y., Guo, J.: IEEE Trans. Electron Dev. 54(9), 2223–2231 (2007)

    Article  Google Scholar 

  189. Fiori, G., Iannaccone, G.: IEEE Electron Device Lett. 28(8), 760–762 (2007)

    Google Scholar 

  190. Bardeen, J., Shockley, W.: Phys. Rev. 80, 69 (1950)

    Article  MathSciNet  Google Scholar 

  191. Capasso, F., et al.: J. Appl. Phys. 53, 3324 (1982)

    Article  Google Scholar 

  192. Thornber, K.K., Feynman, R.P.: Phys. Rev. B 1, 4099 (1979)

    Article  Google Scholar 

  193. Kim, K., Mason, B.A., Hess, K.: Phys. Rev. B 36, 6547 (1987)

    Article  Google Scholar 

  194. Barker, J.R., Ferry, D.K.: Phys. Rev. Lett. 42, 1779 (1979)

    Article  Google Scholar 

  195. Pascoli, M., et al.: Phys. Rev. B 58, 3503 (1998)

    Article  Google Scholar 

  196. Jacoboni, C., Bordone, P.: Rep. Progr. Phys. 67, 1033 (2004)

    Article  Google Scholar 

  197. Rossi, F., Kuhn, T.: Rev. Mod. Phys. 74, 895 (2002)

    Article  Google Scholar 

  198. Ando, T., Fowler, A.B., Stern, F.: Rev. Mod. Phys. 54, 437 (1982)

    Article  Google Scholar 

  199. Van de Put, M.L., et al.: J. Appl. Phys. 119(21), 214306 (2016). https://doi.org/10.1063/1.4953148

    Article  Google Scholar 

  200. Vandenberghe, W.G., et al.: Appl. Phys. Lett. 98(14), 143503 (2011). https://doi.org/10.1063/1.3573812

    Article  Google Scholar 

  201. Van de Put, M.: Eurocon 2013, pp. 2134–2139. IEEE (2013). https://doi.org/10.1109/EUROCON.2013.6731011

  202. Verreck, D., et al.: J. Appl. Phys. 115(5), 053706 (2014). https://doi.org/10.1063/1.4864128

    Article  Google Scholar 

  203. Lake, R., Datta, S.: Phys. Rev. B 45, 6670 (1992)

    Article  Google Scholar 

  204. Lake, R., et al.: J. Appl. Phys. 81, 7845 (1997)

    Article  Google Scholar 

  205. Klimeck, G., et al.: Comput. Model. Eng. Sci. 3, 601 (2002)

    Google Scholar 

  206. Fang, J., et al.: IEEE Trans. Electron Devices 64(6), 2758–2764 (2017)

    Article  Google Scholar 

  207. Pala, M.G., Palestri, P.: J. Appl. Phys. 126, 055703 (2019)

    Article  Google Scholar 

  208. Esseni, D., Palestri, P.: Phys. Rev. B 72, 165342 (2005)

    Article  Google Scholar 

  209. Tan, Y.P., et al.: Phys. Rev. B 92, 085301 (2015)

    Article  Google Scholar 

  210. Szabò, À., et al.: IEEE Trans. Electron Devices 65, 4180 (2008)

    Article  Google Scholar 

  211. Luisier, M., Schenk, A., Fichtner, W.: J. Appl. Phys. 100, 043713 (2006)

    Article  Google Scholar 

  212. Landauer, R.: IBM J. Res. Dev. 1, 233 (1957)

    Article  Google Scholar 

  213. Büttiker, M.: Phys. Rev. B 38, 9735 (1988)

    Google Scholar 

  214. Büttiker, M., Prêtre, A., Thomas, H.: Phys. Rev. Lett. 70, 4114 (1992)

    Article  Google Scholar 

  215. Iotti, R.C., Ciancio, E., Rossi, F.: Phys. Rev. B 72, 125347 (2005)

    Article  Google Scholar 

  216. Weinbub, J., Ferry, D.K.: Appl. Phys. Rev. 5, 041104 (2018)

    Article  Google Scholar 

  217. de Put, M.L.V., Sorée, B., Magnus, W.: J. Comput. Phys. 350, 314 – 325 (2017). https://doi.org/10.1016/j.jcp.2017.08.059

    Article  MathSciNet  Google Scholar 

  218. Kadanoff, L.P., Baym, G.: Quantum Statistical Mechanics. Benjamin, New York (1962)

    MATH  Google Scholar 

  219. Keldysh, L.V.: Sov. Phys. J. Exp. Theor. Phys. 20, 1018 (1965)

    Google Scholar 

  220. Haug, H., Jauho, A.P.: Quantum Kinetics in Transport and Optics of Semiconductors. Springer, Berlin (1996)

    Google Scholar 

  221. Lent, C.S., Kirkner, D.J.: J. Appl. Phys. 67, 6353 (1998)

    Article  Google Scholar 

  222. Jonasson, O., Knezevic, I.: J. Comput. Electron. 14, 041104 (2018)

    Google Scholar 

  223. Van de Put, M.L., Fischetti, M.V., Vandenberghe, W.G.: Comput. Phys. Commun. 244, 156–169 (2019). https://doi.org/10.1016/j.cpc.2019.06.009

    Article  MathSciNet  Google Scholar 

  224. Fischetti, M.V.: J. Appl. Phys. 83(1), 270–291 (1998). https://doi.org/10.1063/1.367149

  225. Fischetti, M.V.: Phys. Rev. B 59(7), 4901–4917 (1999). https://doi.org/10.1103/PhysRevB.59.4901

  226. Knezevic, I., Novakovic, B.: J. Comput. Electron. 12(3), 363–374 (2013). https://doi.org/10.1007/s10825-013-0474-7

    Google Scholar 

  227. Han, M.Y., et al.: Phys. Rev. Lett. 98(20), 206805 (2007)

    Article  Google Scholar 

  228. Wang, X., Dai, H.: Nat. Chem. 2(8), 661–665 (2010)

    Google Scholar 

  229. Huang, H., et al.: Sci. Rep. 2, 983 (2012)

    Article  Google Scholar 

  230. Taur, Y., Ning, T.H.: Fundamentals of modern VLSI devices. Cambridge Univ. Press, Cambridge, (2013)

    Google Scholar 

  231. Kawaura, H., Sakamoto, T., Baba, T.: Appl. Phys. Lett. 76(25), 3810–3812 (2000)

    Article  Google Scholar 

  232. Cheung, K.P.: Proceedings of 2010 International Symposium on VLSI Technology, System and Application, pp. 72–73. IEEE (2010)

    Google Scholar 

  233. Neophytou, N., et al.: IEEE Trans. Electron Devices 55(6), 1286–1297 (2008)

    Article  Google Scholar 

  234. Nakamura, Y., et al.: Adv. Electron. Mater. 3, 1700143 (2017)

    Article  Google Scholar 

  235. Poncé, S., et al.: Rep. Prog. Phys. 83, 036501 (2020)

    Article  Google Scholar 

  236. Takagi, S.I., et al.: IEEE Trans. Electron Devices 41, 2357 (1994)

    Article  Google Scholar 

  237. Shao, Z.G., et al.: J. Appl. Phys. 114, 093712 (2013)

    Article  Google Scholar 

  238. Ye, X.S., et al.: R. Soc. Chem. Adv. 4, 21216 (2014)

    Google Scholar 

  239. Fischetti, M.V., Laux, S.E.: J. Appl. Phys. 80, 2234 (1996)

    Article  Google Scholar 

  240. Fischetti, M.V., Laux, S.E.: Phys. Rev. B 48, 2244 (1993)

    Article  Google Scholar 

  241. Prandini, G., et al.: https://doi.org/10.24435/materialscloud:2018.0001/v1

  242. Hamann, D.R.: Phys. Rev. B 88, 085117 (2013)

    Article  Google Scholar 

  243. Hohenberg, P., Kohn, W.: Phys. Rev. 136(3B), B864 (1994)

    Article  Google Scholar 

  244. Ong, Z.Y., Fischetti, M.V.: Phys. Rev. B 88, 165316 (2013)

    Article  Google Scholar 

  245. Fang, J., et al.: Phys. Rev. B 94, 045318 (2016)

    Article  Google Scholar 

Download references

Acknowledgements

We are grateful to Mr. Mohammad M. Khatami and Mr. Sanjay Gopalan for having provided the DFT results shown in Figs. 42.3 and 42.4 and in Tables 42.8 and 42.9, respectively.

Author information

Authors and Affiliations

  1. The University of Texas at Dallas, Department of Materials Science and Engineering, Richardson, TX, USA

    Massimo V. Fischetti, William G. Vandenberghe, Maarten L. Van de Put & Gautam Gaddemane

  2. Synopsys, Inc., Silicon Engineering Group, Mountain View, CA, USA

    Jingtian Fang

Authors
  1. Massimo V. Fischetti
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. William G. Vandenberghe
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Maarten L. Van de Put
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Gautam Gaddemane
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Jingtian Fang
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Massimo V. Fischetti .

Editor information

Editors and Affiliations

  1. Department of Electrical, Electronic and Information Engineering and Advanced Research Center on Electronic Systems, University of Bologna, Bologna, Italy

    Massimo Rudan

  2. Department of Physics, Informatics and Mathematics - FIM, University of Modena and Reggio Emilia, Modena, Italy

    Rossella Brunetti

  3. Department of Electrical, Electronic and Information Engineering and Advanced Research Center on Electronic Systems, University of Bologna, Bologna, Italy

    Susanna Reggiani

Section Editor information

    Rights and permissions

    Reprints and permissions

    Copyright information

    © 2023 Springer Nature Switzerland AG

    About this chapter

    Check for updates. Verify currency and authenticity via CrossMark

    Cite this chapter

    Fischetti, M.V., Vandenberghe, W.G., Put, M.L.V.d., Gaddemane, G., Fang, J. (2023). Ab initio Methods for Electronic Transport in Semiconductors and Nanostructures. In: Rudan, M., Brunetti, R., Reggiani, S. (eds) Springer Handbook of Semiconductor Devices . Springer Handbooks. Springer, Cham. https://doi.org/10.1007/978-3-030-79827-7_42

    Download citation

    • DOI: https://doi.org/10.1007/978-3-030-79827-7_42

    • Published:

    • Publisher Name: Springer, Cham

    • Print ISBN: 978-3-030-79826-0

    • Online ISBN: 978-3-030-79827-7

    • eBook Packages: EngineeringEngineering (R0)

    Publish with us

    Policies and ethics

    Search

    Navigation