Band gap and electronic structure of MgSiN2

被引：22

作者：

Quirk, J. B. ^{[1
]}

Rasander, M. ^{[1
]}

McGilvery, C. M. ^{[1
]}

Palgrave, R. ^{[2
]}

Moram, M. A. ^{[1
]}

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England

[2] UCL, Dept Chem, London WC1H 0AJ, England

来源：

APPLIED PHYSICS LETTERS | 2014年 / 105卷 / 11期

基金：

英国工程与自然科学研究理事会;

关键词：

OPTICAL-PROPERTIES; AB-INITIO; GROWTH; FILMS;

D O I：

10.1063/1.4896134

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Density functional theory calculations and electron energy loss spectroscopy indicate that the electronic structure of ordered orthorhombic MgSiN2 is similar to that of wurtzite AlN. A band gap of 5.7 eV was calculated for both MgSiN2 (indirect) and AlN (direct) using the Heyd-Scuseria-Ernzerhof approximation. Correction with respect to the experimental room-temperature band gap of AlN indicates that the true band gap of MgSiN2 is 6.2 eV. MgSiN2 has an additional direct gap of 6.3 eV at the C point. (c) 2014 AIP Publishing LLC.

引用

页数：4

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