Origin of direct band gap of Li2CN2 studied by first-principle calculations

被引：2

作者：

Kushida, Kazumasa ^{[1
]}

Kuriyama, Kazuo ^{[2
]}

机构：

[1] Osaka Kyoiku Univ, Dept Arts & Sci, 4-698-1 Asahigaoka, Kashiwara, Osaka 5828582, Japan

[2] Hosei Univ, Res Ctr Ion Beam Technol, Koganei, Tokyo 1848584, Japan

来源：

PHYSICA B-CONDENSED MATTER | 2020年 / 598卷

关键词：

Inorganic materials; Electronic band structure; Computer simulations; Band structure modification; ELECTRONIC-STRUCTURE; LITHIUM;

D O I：

10.1016/j.physb.2020.412442

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Origin of the direct band gap of Li2CN2 is studied by first-principle calculations. For this purpose, electronic structure of Li2CN2 is compared with that of a hypothetical body centered tetragonal [CN2](2-) lattice equivalent to Li2CN2 in the number of valence electrons. Li2CN2 can be viewed as [CN2](2-) lattice whose distorted tetrahedral sites are occupied by Li+ ions. [CN2](2-) lattice shows an indirect band gap between the Z point as the valence band maximum and the Gamma point as the conduction band minimum. The occupation of the distorted tetrahedral sites in [CN2](2-) lattice by Li+ causes the formation of covalent bonds between Li and N, resulting in a large downward shift in the energy position of the Z point of the conduction band. As the result, the Z point is exposed as the conduction band minimum, which is the origin of the direct band gap in Li2CN2.

引用

页数：5

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