Stability and electronic structures of CuxTe

被引：52

作者：

Da Silva, Juarez L. F. ^{[1
]}

Wei, Su-Huai ^{[1
]}

Zhou, Jie ^{[1
]}

Wu, Xuanzhi ^{[1
]}

机构：

[1] Natl Renewable Energy Lab, Golden, CO 80401 USA

来源：

APPLIED PHYSICS LETTERS | 2007年 / 91卷 / 09期

关键词：

D O I：

10.1063/1.2775835

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

In this work, the authors study the stability and electronic properties of CuxTe as a function of the Cu/Te ratio using first-principles calculations. They find that CuxTe shows bistability with energy minimum at x approximate to 1.25 and x approximate to 1.75. At low x, CuxTe is more stable in the tetragonal-based structures, whereas for x > 1.47, it is more stable in the trigonal-based structures. The valence-band maximum of Cu2Te is found to be 0.7 eV higher than that of CdTe, indicating that it can easily be doped p type. The Cu diffusion barriers and hole density decrease with increasing Cu concentration, indicating that for x similar to 2, ionic conductivity may play a role. (c) 2007 American Institute of Physics.

引用

页数：3

共 27 条

[1]

ANDERKO K, 1954, Z METALLKD, V45, P371

[2]

[Anonymous], 2001, Proceedings of the 17th European Photovoltaic Solar Energy Conference

[3] STRUCTURAL PHASE-TRANSITIONS IN CU2-XTE CRYSTALS (X = 0.00, 0.10, 0.15, 0.20, 0.25) [J].