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题名: First-principles study of p-type transparent conductive oxides CuXO2 (X=Y, Sc, and Al)
作者: Shi, LJ;  Fang, ZJ;  Li, JB
发表日期: 2008
摘要: Using first-principles methods we have calculated electronic structures, optical properties, and hole conductivities of CuXO2 (X=Y, Sc, and Al). We show that the direct optical band gaps of CuYO2 and CuScO2 are approximately equal to their fundamental band gaps and the conduction bands of them are localized. The direct optical band gaps of CuXO2 (X=Y, Sc, and Al) are 3.3, 3.6, and 3.2 eV, respectively, which are consistent with experimental values of 3.5, 3.7, and 3.5 eV. We find that the hole mobility along long lattice c is higher than that along other directions through calculating effective masses of the three oxides. By analyzing band offset we find that CuScO2 has the highest valence band maximum (VBM) among CuXO2 (X=Y, Sc, and Al). In addition, the approximate transitivity of band offset suggests that CuScO2 has a higher VBM than CuGaO2 and CuInO2 [Phys. Rev. Lett. 88, 066405 (2002)]. We conclude that CuScO2 has a higher p-type doping ability in terms of the doping limit rule. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2991157]
KOS主题词: Electronic structure;  Thin films;  Water-power;  Force and energy
刊名: JOURNAL OF APPLIED PHYSICS
专题: 中国科学院半导体研究所(2009年前)_期刊论文

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推荐引用方式:
Shi, LJ ; Fang, ZJ ; Li, JB .First-principles study of p-type transparent conductive oxides CuXO2 (X=Y, Sc, and Al) ,JOURNAL OF APPLIED PHYSICS,2008 ,104(7): Art. No. 073527
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