Difficulty of long-standing n-type conductivity in equilibrium and non-equilibrium γ-CuCl: A first-principles study
Abstract
Doping asymmetry is a pervasive issue in wide band gap semiconductors. We demonstrated that γ-CuCl is one of them with an intrinsic p-type semiconductor by first-principles calculations. The valence band maximum of γ-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 γ-CuCl even with non-equilibrium approaches.
- Publication:
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Physics Letters A
- Pub Date:
- September 2017
- DOI:
- 10.1016/j.physleta.2017.06.020
- Bibcode:
- 2017PhLA..381.2743H
- Keywords:
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- Doping asymmetry;
- γ-CuCl;
- Defect formation energy;
- Defect diffusion barrier;
- Band edge position