skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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:
Research Org.:
Univ. of Missouri, Columbia, MO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1430646
Alternate Identifier(s):
OSTI ID: 1429573
Grant/Contract Number:
SC0001299; FG02-09ER46577
Resource Type:
Journal Article: 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)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 14 SOLAR ENERGY; transparent conductor

Citation Formats

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., 2018. 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. Mon . "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 = {Mon Mar 26 00:00:00 EDT 2018},
month = {Mon Mar 26 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on March 26, 2019
Publisher's Version of Record

Save / Share: