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Title: Optical and electronic properties of doped p -type CuI: Explanation of transparent conductivity from first principles

In this paper, we report the properties of the reported transparent conductor CuI, including the effect of heavy p-type doping. The results, based on first-principles calculations, include an analysis of the electronic structure and calculations of optical and dielectric properties. We find that the origin of the favorable transparent conducting behavior lies in the absence in the visible of strong interband transitions between deeper valence bands and states at the valence-band maximum that become empty with p-type doping. Instead, strong interband transitions to the valence-band maximum are concentrated in the infrared with energies below 1.3 eV. This is contrast to the valence bands of many wide-band-gapmaterials. Turning to the mobility,we find that the states at the valence-band maximum are relatively dispersive. This originates from their antibonding Cu d–I p character. We find a modest enhancement of the Born effective charges relative to nominal values, leading to a dielectric constant ε(0) = 6.3. This is sufficiently large to reduce ionized impurity scattering, leading to the expectation that the properties of CuI can still be significantly improved through sample quality.
Authors:
 [1] ;  [1] ;  [1]
  1. Univ. of Missouri, Columbia, MO (United States). Department of Physics and Astronomy
Publication Date:
Grant/Contract Number:
SC0001299; FG02-09ER46577
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 3; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
Univ. of Missouri, Columbia, MO (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 14 SOLAR ENERGY; transparent conductor
OSTI Identifier:
1430646
Alternate Identifier(s):
OSTI ID: 1429573

Li, Yuwei, Sun, Jifeng, and Singh, David J. Optical and electronic properties of doped p-type CuI: Explanation of transparent conductivity from first principles. United States: N. p., Web. doi:10.1103/PhysRevMaterials.2.035003.
Li, Yuwei, Sun, Jifeng, & Singh, David J. Optical and electronic properties of doped p-type CuI: Explanation of transparent conductivity from first principles. United States. doi:10.1103/PhysRevMaterials.2.035003.
Li, Yuwei, Sun, Jifeng, and Singh, David J. 2018. "Optical and electronic properties of doped p-type CuI: Explanation of transparent conductivity from first principles". United States. doi:10.1103/PhysRevMaterials.2.035003.
@article{osti_1430646,
title = {Optical and electronic properties of doped p-type CuI: Explanation of transparent conductivity from first principles},
author = {Li, Yuwei and Sun, Jifeng and Singh, David J.},
abstractNote = {In this paper, we report the properties of the reported transparent conductor CuI, including the effect of heavy p-type doping. The results, based on first-principles calculations, include an analysis of the electronic structure and calculations of optical and dielectric properties. We find that the origin of the favorable transparent conducting behavior lies in the absence in the visible of strong interband transitions between deeper valence bands and states at the valence-band maximum that become empty with p-type doping. Instead, strong interband transitions to the valence-band maximum are concentrated in the infrared with energies below 1.3 eV. This is contrast to the valence bands of many wide-band-gapmaterials. Turning to the mobility,we find that the states at the valence-band maximum are relatively dispersive. This originates from their antibonding Cu d–I p character. We find a modest enhancement of the Born effective charges relative to nominal values, leading to a dielectric constant ε(0) = 6.3. This is sufficiently large to reduce ionized impurity scattering, leading to the expectation that the properties of CuI can still be significantly improved through sample quality.},
doi = {10.1103/PhysRevMaterials.2.035003},
journal = {Physical Review Materials},
number = 3,
volume = 2,
place = {United States},
year = {2018},
month = {3}
}

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