First-principles study of Be doped CuAlS2 for p-type transparent conductive materials.

Autor: Dan Huang, Yu-Jun Zhao, Ren-Yu Tian, Di-Hu Chen, Jian-Jun Nie, Xin-Hua Cai, Chun-Mei Yao
Předmět:
Zdroj: Journal of Applied Physics; Jun2011, Vol. 109 Issue 11, p113714, 4p, 1 Diagram, 1 Chart, 2 Graphs
Abstrakt: CuAlS2 has attracted much attention recently as a p-type transparent conductive material. In this paper, we investigate the site preference of substitutional Be in CuAlS2 and the transition level of BeAl using the first-principles calculation. We find that Be would be doped effectively at Al sites in CuAlS2 as a good p-type dopant. In addition, we speculate that Be-Mg or Be-Zn codoped CuAlS2 could have a mobility enhancement and thus a good p-type conductivity due to low lattice distortion. [ABSTRACT FROM AUTHOR]
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