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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/adma.201807406
|2 doi
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|a pubmed24n0976.xml
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|a (DE-627)NLM292995954
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|a (NLM)30672031
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
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|a Pan, Jie
|e verfasserin
|4 aut
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|a Interplay between Composition, Electronic Structure, Disorder, and Doping due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN2 :O
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|c 2019
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 13.03.2019
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|a Date Revised 30.09.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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|a The opportunity for enhanced functional properties in semiconductor solid solutions has attracted vast scientific interest for a variety of novel applications. However, the functional versatility originating from the additional degrees of freedom due to atomic composition and ordering comes along with new challenges in characterization and modeling. Developing predictive synthesis-structure-property relationships is prerequisite for effective materials design strategies. Here, a first-principles based model for property prediction in such complex semiconductor materials is presented. This framework incorporates nonequilibrium synthesis, dopants and defects, and the change of the electronic structure with composition and short range order. This approach is applied to ZnSnN2 (ZTN) which has attracted recent interest for photovoltaics. The unintentional oxygen incorporation and its correlation with the cation stoichiometry leads to the formation of a solid solution with dual sublattice mixing. A nonmonotonic doping behavior as a function of the composition is uncovered. The degenerate doping of near-stoichiometric ZTN, which is detrimental for potential applications, can be lowered into the 1017 cm-3 range in highly off-stoichiometric material, in quantitative agreement with experiments
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|a Journal Article
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|a computational materials design
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|a defects
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|a disorder
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|a electronic structure
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|a multinary material
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|a nonequilibrium synthesis
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|a semiconductor solid solution
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|a Cordell, Jacob
|e verfasserin
|4 aut
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|a Tucker, Garritt J
|e verfasserin
|4 aut
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|a Tamboli, Adele C
|e verfasserin
|4 aut
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|a Zakutayev, Andriy
|e verfasserin
|4 aut
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|a Lany, Stephan
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Advanced materials (Deerfield Beach, Fla.)
|d 1998
|g 31(2019), 11 vom: 15. März, Seite e1807406
|w (DE-627)NLM098206397
|x 1521-4095
|7 nnns
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| 773 |
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|g volume:31
|g year:2019
|g number:11
|g day:15
|g month:03
|g pages:e1807406
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|u http://dx.doi.org/10.1002/adma.201807406
|3 Volltext
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