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

Raghupathy RKM, Kühne TD, Felser C, Mirhosseini H (2018)

Publication Type: Journal article

Publication year: 2018

Journal

Journal of Materials Chemistry C Royal Society of Chemistry

Book Volume: 6

Pages Range: 541-549

Journal Issue: 3

DOI: 10.1039/c7tc05311h

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.

Involved external institutions

Max-Planck-Institut für Chemische Physik fester Stoffe (MPI CPfS) / Max Planck Institute for Chemical Physics of Solids DE Germany (DE) Universität Paderborn DE Germany (DE)

How to cite

APA:

Raghupathy, R.K.M., Kühne, T.D., Felser, C., & Mirhosseini, H. (2018). Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations. Journal of Materials Chemistry C, 6(3), 541-549. https://doi.org/10.1039/c7tc05311h

MLA:

Raghupathy, Ramya Kormath Madam, et al. "Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations." Journal of Materials Chemistry C 6.3 (2018): 541-549.

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