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Title: 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:
 [1]; ORCiD logo [2]
  1. North China Inst. of Aerospace Engineering, Langfang (China); Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
  2. 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. doi:10.1039/c8tc05917a.
Li, Yuwei, and Singh, David J. Mon . "First principles based screen for identification of transparent conductors". United States. doi: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 = {2019},
month = {2}
}

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    Works referencing / citing this record:

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