First-principle calculations of the electronic, elastic and thermoelectric properties of Ag doped CuGaTe2
作者： Li Xue , Bin Xu , Degang Zhao , Lin Yi
DOI: 10.1016/J.INTERMET.2014.08.005
关键词: Doping 、 Electronic structure 、 Thermoelectric effect 、 Computational chemistry 、 Density of states 、 Thermoelectric materials 、 Semiconductor 、 Materials science 、 Condensed matter physics 、 First principle 、 Edge (geometry)
摘要: Abstract To improve the performance of a thermoelectric material CuGaTe 2 , element Ag is doped to replace Ga and we investigate electronic structure, phase stability, elastic properties CuGa 1− x Te ( = 0, 0.25 0.5) via first-principles method. The stability discussed by analyzing formation energy, cohesive energy constants. calculated sound velocities decrease with increase content, which favorable for reducing lattice thermal conductivity. analysis band structures shows that replacement makes undergo direct-indirect semiconductor transition. doping induces steep density states in valence edge, beneficial increasing carrier concentration improving .
sci-hub.se 参考文章(28)
H. Jones, The Theory of the Properties of Metals and Alloys ,(1933)
S. C. Abrahams, J. L. Bernstein, Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure: Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites The Journal of Chemical Physics. ,vol. 59, pp. 5415- 5422 ,(1973) , 10.1063/1.1679891
B. Kuhn, W. Kaefer, K. Fess, K. Friemelt, Ch. Turner, M. Wendl, E. Bucher, Thermoelectric properties of CuIn1-xGaxTe2 single crystals Physica Status Solidi (a). ,vol. 162, pp. 661- 671 ,(1997) , 10.1002/1521-396X(199708)162:2<661::AID-PSSA661>3.0.CO;2-M
G.S. Nolas, H.J. Goldsmid, J Sharp, Thermoelectrics: Basic Principles and New Materials Developments ,(2001)
Vijay Kumar Gudelli, V. Kanchana, G. Vaitheeswaran, A. Svane, N. E. Christensen, Thermoelectric properties of chalcopyrite type CuGaTe2 and chalcostibite CuSbS2 Journal of Applied Physics. ,vol. 114, pp. 223707- ,(2013) , 10.1063/1.4842095
Chenliang Li, Zhenqing Wang, Decai Ma, Chaoying Wang, Baolai Wang, First-principles study of the structural, mechanical, magnetic, and electronic properties of Cr4AlN3 under pressure Intermetallics. ,vol. 43, pp. 71- 78 ,(2013) , 10.1016/J.INTERMET.2013.07.015
Thomas H. Fischer, Jan Almlof, General methods for geometry and wave function optimization The Journal of Physical Chemistry. ,vol. 96, pp. 9768- 9774 ,(1992) , 10.1021/J100203A036
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Axel D. Becke, Erin R. Johnson, A simple effective potential for exchange. Journal of Chemical Physics. ,vol. 124, pp. 221101- 221101 ,(2006) , 10.1063/1.2213970
Theerayuth Plirdpring, Ken Kurosaki, Atsuko Kosuga, Tristan Day, Samad Firdosy, Vilupanur Ravi, G. Jeffrey Snyder, Adul Harnwunggmoung, Tohru Sugahara, Yuji Ohishi, Hiroaki Muta, Shinsuke Yamanaka, Chalcopyrite CuGaTe2: A High-Efficiency Bulk Thermoelectric Material Advanced Materials. ,vol. 24, pp. 3622- 3626 ,(2012) , 10.1002/ADMA.201200732