First principles based screen for identification of transparent conductors

Li, Yuwei; Singh, David J.

doi:10.1039/c8tc05917a

Title: First principles based screen for identification of transparent conductors

Journal Article · 03 February 2019 · Journal of Materials Chemistry C

DOI: https://doi.org/10.1039/c8tc05917a · OSTI ID:1497394

Li, Yuwei ^[1];

^[2]

North China Inst. of Aerospace Engineering, Langfang (China); Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy; University of Missouri
Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy

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.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0014607

OSTI ID:: 1497394

Journal Information:: Journal of Materials Chemistry C, Journal Name: Journal of Materials Chemistry C Journal Issue: 8 Vol. 7; ISSN JMCCCX; ISSN 2050-7526

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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