Abstract
We investigated the electronic structures and thermoelectric properties of CuMTe2 (M = Al Ga, In) copper chalcopyrites based on first-principles calculations using the Tran-Blaha-modified Becke-Johnson potential, which yielded accurate band gaps for the semiconductors. The band structures show both light and heavy bands near the valence band maximum. Light bands improve mobility, and heavy bands often increase the Seebeck coefficient, so our results suggest that the chalcopyrites should have larger power factors. To calculate the thermoelectric properties of CuMTe2 (M = Al, Ga, In), we used semi-classical Boltzmann transport theory. The results show relatively high Seebeck coefficients and Z e T for low carrier concentrations at a given temperature, and n-type CuAlTe2 appears to be a particularly promising thermoelectric material.
Similar content being viewed by others
References
T.M. Tritt, M.A. Subramanian, MRS Bull. 31, 188 (2006)
K. Yang, Y. Chen, R. D’Agosta, Y. Xie, J. Zhong, A. Rubio, Phys. Rev. B 86, 045425 (2012)
I.O. Thomas, G.P. Srivastava, Phys. Rev. B 86, 045205 (2012)
P. Pichanusakorn, Y.J. Kuang, C. Patel, C.W. Tu, P.R. Bandaru, Phys. Rev. B 86, 085314 (2012)
S. Kerdsongpanya, B. Alling, P. Eklund, Phys. Rev. B 86, 195140 (2012)
G.J. Snyder, E.S. Toberer, Nat. Mater. 7, 105 (2008)
M.Z. Hossain, H.T. Johnson, Appl. Phys. Lett. 100, 253901 (2012)
D. Xue, K. Betzler, H. Hesse, Phys. Rev. B 62, 13546 (2000)
N. Guezmir, T. Ben Nasrallah, K. Boubaker, M. Amlouk, S. Belgacem, J. Alloys Compd. 481, 543 (2009)
D. Gherouel, I. Gaied, K. Boubaker, N. Yacoubi, M. Amlouk, J. Alloys Compd. 545, 190 (2012)
X. Shang, J. Fang, L. Zhang, M. Li, G. Chang, P. Li, Y. He, J. Alloys Compd. 553, 282 (2013)
L.L. Kazmerski, Y.J. Juang, J. Vac. Sci. Technol. 14, 769 (1977)
T. Bekkay, M. Biustani, K. El Assali, A. Khiara, J.C. Bernede, J. Pouzet, Int. J. Electron. 92, 445 (2005)
B.V. Korzun, A.A. Fadzeyeva, A.V. Mudryi, S. Schorr, Phys. Stat. Sol. C 3, 2626 (2006)
C. Rincón, S.M. Wasím, G. Marín, J. Appl. Phys. 94, 2999 (2003)
A. Ghosh, R. Thangavel, M. Rajagopalan, J. Mater. Sci. 50, 1710 (2015)
S. Kim, M. Kang, S. Kim, J.-H. Heo, J.H. Noh, S.H. Im, S.I. Seok, S.-W. Kim, ACS Nano 7, 4756 (2013)
T. Plirdpring, K. Kurosaki, A. Kosuga, T. Day, S. Firdosy, V. Ravi, G.J. Snyder, A. Harnwunggmoung, T. Sugahara, Y. Ohishi, H. Muta, S. Yamanaka, Adv. Mater. 24, 3622 (2012)
D. Zou, S. Xie, Y. Liu, J. Lin, J. Li, J. Alloys Compd. 570, 150 (2013)
J. Yang, Y. Yan, Y.X. Wang, G. Yang, RSC Adv. 4, 28714 (2014)
R. Liu, L. Xi, H. Liu, X. Shi, W. Zhang, L. Chen, Chem. Commun. 48, 3818 (2012)
Y. Li, Q. Meng, Y. Deng, H. Zhou, Y. Gao, Y. Li, J. Yang, J. Cui, Appl. Phys. Lett. 100, 231903 (2012)
J. Cui, Y. Li, Z. Du, Q. Meng, H. Zhou, J. Mater. Chem. A 1, 677 (2013)
G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1993)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
D. Koelling, B. Harmon, J. Phys. C 10, 3107 (1977)
F. Tran, P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)
G.K.H. Madsen, D.J. Singh, Comput. Phys. Commun. 175, 67 (2006)
I.V. Bodnar, M.V. Bodnar, Inorg. Mater. 27, 1484 (1991)
G.D. Mahan, in Solid State Physics, edited by H. Ehrenreich, F. Spaepen (Academic, New York, 1998), Vol. 51, p. 81
A. Zevalkink, G.S. Pomrehn, S. Johnson, J. Swallow, Z. Gibbs, G.J. Snyder, Chem. Mater. 24, 2091 (2012)
Y. Pei, A.D. LaLonde, H. Wang, G.J. Snyder, Energy Environ. Sci. 5, 7963 (2012)
V. Kumar Gudellia, V. Kanchana, G. Vaitheeswaran, A. Svane, J. Appl. Phys. 114, 223707 (2013)
V. Kumar Gudellia, V. Kanchana, G. Vaitheeswaran, J. Alloys Compd. 648, 958 (2013)
M. Cutler, J.F. Leavy, R.L. Fitzpatrick, Phys. Rev. 133, A1143 (1964)
M.C. Chen, J. Appl. Phys. 71, 3636 (1992)
J.J. Pulikkotil, D.J. Singh, S. Auluck, M. Saravanan, D.K. Misra, A. Dhar, R.C. Budhani, Phys. Rev. B 86, 155204 (2012)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Li, W., Yang, G., Zhang, J. et al. Electronic structures and thermoelectric properties of CuMTe2 (M = Al, Ga, In) copper chalcopyrites: a first-principles study. Eur. Phys. J. B 88, 330 (2015). https://doi.org/10.1140/epjb/e2015-60398-4
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjb/e2015-60398-4