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Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations

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Abstract

In this work, high-throughput ab initio calculations are employed to identify the most promising chalcogenide-based semiconductors for p-type transparent conducting materials (TCMs). A large computational data set is investigated by data mining. Binary semiconductors with large band gaps (Eg) and anions that are less electronegative than oxygen are considered. The roles of intrinsic defects and extrinsic dopants are investigated to probe the p-type performance of these semiconductors. Nine novel p-type non-oxide TCMs that have a low hole effective mass, good optical transparency, and hole dopability are proposed (ZnS, ZnSe, ZnTe, MgS, MgTe, GaSe, GaTe, Al2Se3, and BeTe). This study also focuses on a material engineering approach to modulate the electronic properties as a function of the layer thickness and external stress.

Graphical abstract: Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations

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Publication details

The article was received on 20 Nov 2017, accepted on 14 Dec 2017 and first published on 14 Dec 2017


Article type: Paper
DOI: 10.1039/C7TC05311H
Citation: J. Mater. Chem. C, 2018, Advance Article
  • Open access: Creative Commons BY license
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    Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations

    R. Kormath Madam Raghupathy, T. D. Kühne, C. Felser and H. Mirhosseini, J. Mater. Chem. C, 2018, Advance Article , DOI: 10.1039/C7TC05311H

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