First-principles study of van der Waals interactions in MoS2 and MoO3

被引：49

作者：

Peelaers, H. ^{[1
]}

Van de Walle, C. G. ^{[1
]}

机构：

[1] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2014年 / 26卷 / 30期

关键词：

van der Waals interactions; first-principles; density-functional theory; MoO3; MoS2; GENERALIZED GRADIENT APPROXIMATION; THIN-FILM TRANSISTORS; ELECTRONIC-STRUCTURES; HIGH-PERFORMANCE; EXCHANGE-ENERGY; MOLYBDENUM; ACCURATE; 2H-MOS2; LAYER;

D O I：

10.1088/0953-8984/26/30/305502

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Van der Waals interactions play an important role in layered materials such as MoS2 and MoO3. Within density functional theory, several methods have been developed to explicitly include van der Waals interactions. We compare the performance of several of these functionals in describing the structural and electronic properties of MoS2 and MoO3. We include functionals based on the local density or generalized gradient approximations, but also based on hybrid functionals. The coupling of the semiempirical Grimme D2 method with the hybrid functional HSE06 is shown to lead to a very good description of both structural and electronic properties.

引用

页数：7

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