期刊
SOLID STATE COMMUNICATIONS
卷 299, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2019.113664
关键词
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资金
- National Science Foundation, Division of Materials Research [1533957]
- DMREF program
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1533957] Funding Source: National Science Foundation
We present improved band structure calculations of the Mg-IV-N-2 compounds in the quasiparticle self-consistent GW approximation. Compared to previous calculations (Phys. Rev. B 94, 125201 (2016)) we here include the effects of the Ge-3d and Sn-4d semicore states and find that these tend to reduce the band gap significantly. This places the band gap of MgSnN2 in the difficult to reach green region of the visible spectrum. The stability of the materials with respect to competing binary compounds is also evaluated and details of the valence band maximum manifold splitting and effective masses are provided.
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