期刊
ADVANCED MATERIALS
卷 31, 期 11, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adma.201807406
关键词
computational materials design; defects; disorder; electronic structure; multinary material; nonequilibrium synthesis; semiconductor solid solution
类别
资金
- U.S. Department of Energy (DOE) [DEAC36-08GO28308]
- Alliance for Sustainable Energy, LLC
- Office of Energy Efficiency and Renewable Energy (EERE), under Solar Energy Technologies Office (SETO) [30302]
- DOE-EERE
- DOE Office of Science under the Science Undergraduate Laboratory Internship Program (SULI)
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 10(17) cm(-3) range in highly off-stoichiometric material, in quantitative agreement with experiments.
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