Journal
PHYSICS LETTERS A
Volume 381, Issue 33, Pages 2743-2747Publisher
ELSEVIER
DOI: 10.1016/j.physleta.2017.06.020
Keywords
Doping asymmetry; gamma-CuCl; Defect formation energy; Defect diffusion barrier; Band edge position
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Funding
- National Natural Science Foundation of China [61664003, 51571065, 11574088]
- Natural Science Foundation of Guangxi Province [2014GXNSFCA118002]
- Scientific Research Foundation of Guangxi University [XGZ130718]
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Doping asymmetry is a pervasive issue in wide band gap semiconductors. We demonstrated that gamma-CuCl is one of them with an intrinsic p-type semiconductor by first-principles calculations. The valence band maximum of gamma-CuCl is dominated by the antibonding state of Cu-3d and Cl-3p, resulting in a high energy position. We further find that Cu vacancy has a relatively low diffusion barrier in addition to its low formation energy, implying that the long-standing n-type conductivity is hard to realize in gamma-CuCl even with non-equilibrium approaches. (C) 2017 Published by Elsevier B.V.
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