First principles based screen for identification of transparent conductors
Abstract
We present methods for screening semiconductors as transparent conductors leading to a simple application dependent fitness function. We report a simple first principles based screen amenable to high throughput calculations for transparent conductors. These include the effects of doping on transparency, which can be important. In particular, doping leads to conduction accompanied by losses in transparency, both of which are materials dependent, but rarely considered in computational materials selection. We consider both the Drude contribution to optical conductivity, as well as new interband transitions that arise as a material is doped. This leads to a simple application dependent optical and electrical fitness function (OEF) that can be applied to semiconductors to identify materials that may be useful transparent conductors. The OEF goes beyond the frequently discussed criteria of suitable band gap and low effective mass. Finally, we illustrate this by application to a number of proposed p-type transparent conducting materials.
- Authors:
-
- North China Inst. of Aerospace Engineering, Langfang (China); Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
- Univ. of Missouri, Columbia, MO (United States). Dept. 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)
- OSTI Identifier:
- 1497394
- Alternate Identifier(s):
- OSTI ID: 1493942
- Grant/Contract Number:
- SC0014607
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Materials Chemistry C
- Additional Journal Information:
- Journal Volume: 7; Journal Issue: 8; Journal ID: ISSN 2050-7526
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; Transparent conductors
Citation Formats
Li, Yuwei, and Singh, David J. First principles based screen for identification of transparent conductors. United States: N. p., 2019.
Web. doi:10.1039/c8tc05917a.
Li, Yuwei, & Singh, David J. First principles based screen for identification of transparent conductors. United States. https://doi.org/10.1039/c8tc05917a
Li, Yuwei, and Singh, David J. Mon .
"First principles based screen for identification of transparent conductors". United States. https://doi.org/10.1039/c8tc05917a. https://www.osti.gov/servlets/purl/1497394.
@article{osti_1497394,
title = {First principles based screen for identification of transparent conductors},
author = {Li, Yuwei and Singh, David J.},
abstractNote = {We present methods for screening semiconductors as transparent conductors leading to a simple application dependent fitness function. We report a simple first principles based screen amenable to high throughput calculations for transparent conductors. These include the effects of doping on transparency, which can be important. In particular, doping leads to conduction accompanied by losses in transparency, both of which are materials dependent, but rarely considered in computational materials selection. We consider both the Drude contribution to optical conductivity, as well as new interband transitions that arise as a material is doped. This leads to a simple application dependent optical and electrical fitness function (OEF) that can be applied to semiconductors to identify materials that may be useful transparent conductors. The OEF goes beyond the frequently discussed criteria of suitable band gap and low effective mass. Finally, we illustrate this by application to a number of proposed p-type transparent conducting materials.},
doi = {10.1039/c8tc05917a},
journal = {Journal of Materials Chemistry C},
number = 8,
volume = 7,
place = {United States},
year = {Mon Feb 04 00:00:00 EST 2019},
month = {Mon Feb 04 00:00:00 EST 2019}
}
Web of Science
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