Database Screening of Ternary Chalcogenides for P-type Transparent Conductors

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

Publication Type: Journal article

Publication year: 2018

Journal

Chemistry of Materials American Chemical Society

Book Volume: 30

Pages Range: 6794-6800

Journal Issue: 19

DOI: 10.1021/acs.chemmater.8b02719

Abstract

In this work, we investigated ternary chalcogenide semiconductors to identify promising p-type transparent conducting materials (TCMs). High-throughput calculations were employed to find the compounds that satisfies our screening criteria. Our screening strategy was based on the size of band gaps, the values of hole effective masses, and p-type dopability. Our search led to the identification of seven promising compounds (IrSbS, Ba2GeSe4, Ba2SiSe4, Ba(BSe3)2, VCu3S4, NbCu3Se4, and CuBS2) as potential TCM candidates. In addition, branch point energy and optical absorption spectra calculations support our findings. Our results open a new direction for the design and development of p-type TCMs.

Involved external institutions

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

How to cite

APA:

Raghupathy, R.K.M., Wiebeler, H., Kühne, T.D., Felser, C., & Mirhosseini, H. (2018). Database Screening of Ternary Chalcogenides for P-type Transparent Conductors. Chemistry of Materials, 30(19), 6794-6800. https://doi.org/10.1021/acs.chemmater.8b02719

MLA:

Raghupathy, Ramya Kormath Madam, et al. "Database Screening of Ternary Chalcogenides for P-type Transparent Conductors." Chemistry of Materials 30.19 (2018): 6794-6800.

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