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Issue 8, 2019
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First principles based screen for identification of transparent conductors

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Abstract

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. We illustrate this by application to a number of proposed p-type transparent conducting materials.

Graphical abstract: First principles based screen for identification of transparent conductors

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Publication details

The article was received on 24 Nov 2018, accepted on 31 Jan 2019 and first published on 04 Feb 2019


Article type: Paper
DOI: 10.1039/C8TC05917A
J. Mater. Chem. C, 2019,7, 2436-2442

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    First principles based screen for identification of transparent conductors

    Y. Li and D. J. Singh, J. Mater. Chem. C, 2019, 7, 2436
    DOI: 10.1039/C8TC05917A

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