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

Kormath Madam Raghupathy, R., 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. doi:10.1039/C7TC05311H.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0000-729A-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0000-72A1-9
Genre: Journal Article

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 Creators:
Kormath Madam Raghupathy, Ramya1, Author              
Kühne, Thomas D.2, Author
Felser, Claudia3, Author              
Mirhosseini, Hossein1, Author              
Affiliations:
1Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, escidoc:1863425              
2External Organizations, escidoc:persistent22              
3Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, escidoc:1863429              

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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.

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Language(s): eng - English
 Dates: 2018-02-092018-02-09
 Publication Status: Published in print
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Title: Journal of Materials Chemistry C
  Other : Journal of Materials Chemistry C: Materials for Optical and Electronic Devices
  Abbreviation : J. Mater. Chem. C
Source Genre: Journal
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Publ. Info: London, UK : Royal Society of Chemistry
Pages: - Volume / Issue: 6 (3) Sequence Number: - Start / End Page: 541 - 549 Identifier: ISSN: 2050-7526
CoNE: http://pubman.mpdl.mpg.de/cone/journals/resource/2050-7526