Investigation of structural, electronic, and optical properties of Si0.67Ge0.33 alloy: a DFT approach

Abstract

In this paper, the structural, electronic, and optical properties of the Si0.67Ge0.33 alloy have been investigated based on the density functional theory using the full-potential linearized augmented plane wave method. The structure of Si and Ge semiconductors is well known in optoelectronic applications. Recently, Si–Ge alloys have received a lot of attention. Among Si–Ge alloys, a Si0.67Ge0.33 semiconductor structure with P42/ncm space group has been studied and its structural, mechanical and thermal properties have been mainly discussed. Since the electronic and optical properties of Si–Ge alloys are very important, in addition to structural and electronic properties, some of the optical properties of Si0.67Ge0.33 alloy have been studied for the first time. Calculated lattice constants and the bulk modulus are in good agreement with reported value. Results from calculations in electronic section show that the Si0.67Ge0.33 alloy is a semiconductor with an indirect band gap of 1.4 eV. Optical properties reveal that the static dielectric function of this alloy is 11.44, and 10.59 in the x-, and z-directions, respectively. Plasmon energy of the Si0.67Ge0.33 alloy is 16.58 eV, and 16.91 eV, in the x-, and z-directions, respectively. Absorption coefficient is considerable in the visible light spectrum which is slightly greater in a x-direction than z-direction. The static refractive indexes have been obtained 3.38, and 3.31 in the x-, and z-directions, respectively.

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References

  1. Amrit, D., Craig, E.: Electronic structure and optical properties of the lonsdaleite phase of Si, Ge and diamond. J. Phys. Condens. Matter 26(045801), 1–16 (2014)

    Google Scholar 

  2. Amsler, M., Flores-Livas, J.A., Lehtovaara, L., Balima, F., Ghasemi, S.A., Machon, D., Pailhes, S., Willand, A., Caliste, D., Botti, S.: Crystal structure of cold compressed graphite. Phys. Rev. Lett. 108(6), 065501 (2012)

    ADS  Article  Google Scholar 

  3. Bautista-Hernandez, A., Rangel, T., Romero, A., Rignanese, G.-M., Salazar-Villanueva, M., Chigo-Anota, E.: Structural and vibrational stability of M and Z phases of silicon and germanium from first principles. J. Appl. Phys. 113(19), 193504 (2013)

    ADS  Article  Google Scholar 

  4. Becke, A.D., Johnson, E.R.: A simple effective potential for exchange. In: American Institute of Physics (2006)

  5. Blaha, P., Schwarz, K., Tran, F., Laskowski, R., Madsen, G.K., Marks, L.D.: WIEN2k: an APW+ lo program for calculating the properties of solids. J. Chem. Phys. 152(7), 074101 (2020)

    ADS  Article  Google Scholar 

  6. Chen, J., Zhang, X., Li, D., Liu, C., Ma, H., Ying, C., Wang, F.: Insight into the vacancy effects on mechanical and electronic properties of Tantalum Silicide. Ceram. Int. 46(4), 4595–4601 (2020a)

    Article  Google Scholar 

  7. Chen, J., Zhang, X., Ying, C., Ma, H., Li, J., Wang, F., Guo, H.: The influence of vacancy defects on elastic and electronic properties of TaSi (5/3) desilicides from a first-principles calculations. Ceram. Int. 46(8), 10992–10999 (2020b)

    Article  Google Scholar 

  8. Fan, Q., Chai, C., Wei, Q., Yan, H., Zhao, Y., Yang, Y., Yu, X., Liu, Y., Xing, M., Zhang, J.: Novel silicon allotropes: stability, mechanical, and electronic properties. J. Appl. Phys. 118(18), 185704 (2015)

    ADS  Article  Google Scholar 

  9. Fan, Q., Chai, C., Wei, Q., Yang, Q., Zhou, P., Xing, M., Yang, Y.: Mechanical and electronic properties of Si, Ge and their alloys in P42/mnm structure. Mater. Sci. Semicond. Process. 43, 187–195 (2016a)

    Article  Google Scholar 

  10. Fan, Q., Chai, C., Wei, Q., Yang, Y., Yang, Q., Chen, P., Xing, M., Zhang, J., Yao, R.: Prediction of novel phase of silicon and Si–Ge alloys. J. Solid State Chem. 233, 471–483 (2016b)

    ADS  Article  Google Scholar 

  11. Fan, Q., Zhang, W., Song, Y., Zhang, W., Yun, S.: P63/mmc-Ge and their Si–Ge alloys with a mouldable direct band gap. Semicond. Sci. Technol. 35(5), 055012 (2020)

    ADS  Article  Google Scholar 

  12. Fujimoto, Y., Koretsune, T., Saito, S., Miyake, T., Oshiyama, A.: A new crystalline phase of four-fold coordinated silicon and germanium. New J. Phys. 10(8), 08300 (2008)

    Article  Google Scholar 

  13. He, C., Zhang, C., Li, J., Peng, X., Meng, L., Tang, C., Zhong, J.: Direct and quasi-direct band gap silicon allotropes with remarkable stability. Phys. Chem. Chem. Phys. 18(14), 9682–9686 (2016)

    Article  Google Scholar 

  14. Li, D., Zhang, X., Chen, J., Liu, Y., Wang, F.: The mechanism of elastic and electronic properties of Tungsten Silicide (5/3) with vacancy defect from the first-principles calculations. Vacuum 174, 109192 (2020)

    ADS  Article  Google Scholar 

  15. Ma, Z., Liu, X., Yu, X., Shi, C., Yan, F.: Theoretical investigations of Si-Ge alloys in P42/ncm phase: first-principles calculations. Materials 10(6), 599 (2017)

    Article  Google Scholar 

  16. Malone, B.D., Sau, J.D., Cohen, M.L.: Ab initio survey of the electronic structure of tetrahedrally bonded phases of silicon. Phys. Rev. B 78(3), 035210 (2008)

    ADS  Article  Google Scholar 

  17. Morozova, N.V., Korobeinikov, I.V., Abrosimov, N.V., Ovsyannikov, S.V.: Controlling the thermoelectric power of silicon–germanium alloys in different crystalline phases by applying high pressure. CrystEngComm 22(33), 5416–5435 (2020)

    Article  Google Scholar 

  18. Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865–3868 (1996)

    ADS  Article  Google Scholar 

  19. Pfrommer, B.G., Côté, M., Louie, S.G., Cohen, M.L.: Ab initio study of silicon in the R 8 phase. Phys. Rev. B 56(11), 6662–6668 (1997)

    ADS  Article  Google Scholar 

  20. Song, Y., Chai, C., Fan, Q., Zhang, W., Yang, Y.: Effective mass anisotropy of Si–Ge alloys: a discussion of the effective mass tensor. Phys. Scr. 95(11), 115808–115812 (2020)

    ADS  Article  Google Scholar 

  21. Wang, Q., Xu, B., Sun, J., Liu, H., Zhao, Z., Yu, D., Fan, C., He, J.: Direct band gap silicon allotropes. J. Am. Chem. Soc. 136(28), 9826–9829 (2014)

    Article  Google Scholar 

  22. Wu, F., Jun, D., Kan, E., Li, Z.: Density functional predictions of new silicon allotropes: electronic properties and potential applications to Li-battery anode materials. Solid State Commun. 151(18), 1228–1230 (2011)

    ADS  Article  Google Scholar 

  23. Xiang, H., Huang, B., Kan, E., Wei, S.-H., Gong, X.: Towards direct-gap silicon phases by the inverse band structure design approach. Phys. Rev. Lett. 110(11), 118702 (2013)

    ADS  Article  Google Scholar 

  24. Zhang, X., Ying, C., Li, Z., Shi, G.: First-principles calculations of structural stability, elastic, dynamical and thermodynamic properties of SiGe, SiSn GeSn. Superlattices Microstruct. 52(3), 459–469 (2012a)

    ADS  Article  Google Scholar 

  25. Zhang, X., Ying, C., Quan, S., Shi, G., Li, Z.: A first principles investigation on the structural, phonon, elastic and thermodynamic properties of the Si0.5Sn0.5 cubic alloy. Solid State Commun. 152(11), 955–959 (2012b)

    ADS  Article  Google Scholar 

  26. Zhang, Y., Xiang, G., Gu, G., Li, R., He, D., Zhang, X.: Nonlinear concentration-dependent electronic and optical properties of Si1–x Ge x alloy nanowires. J. Phys. Chem. C 116(33), 17934–17938 (2012c)

    Article  Google Scholar 

  27. Zhang, Y., Chai, C., Fan, Q., Yang, Y., Xing, M.: Mechanical and electronic properties of SiGe alloy in Cmmm structure. Chin. J. Phys. 54(2), 298–307 (2016)

    Article  Google Scholar 

  28. Zhang, W., Chai, C., Fan, Q., Song, Y., Yang, Y.: Direct and quasi-direct band gap silicon allotropes with low energy and strong absorption in the visible for photovoltaic applications. Res. Phys. 18, 103271 (2020a)

    Google Scholar 

  29. Zhang, X., Dong, T., Ma, H., Yu, H., Li, X., Wang, F.: Insight into the vacancy effects on mechanical and electronic properties of V5Si3 silicides from first-principles calculations. J. Mol. Graph. Model. 98, 107600 (2020b)

    Article  Google Scholar 

  30. Zhu, Y., Zhang, X., Zhang, S., Sun, X., Wang, L., Ma, M., Liu, R.: First-principles investigations on thermodynamic properties of the ordered and disordered Si 0.5 Ge 0.5 alloys. Appl. Phys. A 115(2), 667–670 (2014)

    ADS  Article  Google Scholar 

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Correspondence to Ali Bakhshayeshi.

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Al-Bediry, S., Taghavi Mendi, R. & Bakhshayeshi, A. Investigation of structural, electronic, and optical properties of Si0.67Ge0.33 alloy: a DFT approach. Opt Quant Electron 53, 298 (2021). https://doi.org/10.1007/s11082-021-02810-5

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Keywords

  • Si0.67Ge0.33 alloy
  • DFT
  • Structural properties
  • Electronic properties
  • Optical properties