A Comparative Study of Lattice Dynamics of Three- and Two-Dimensional MoS2

被引：309

作者：

Ataca, C. ^{[1
,2
]}

Topsakal, M. ^{[2
]}

Akturk, E. ^{[2
]}

Ciraci, S. ^{[1
,2
]}

机构：

[1] Bilkent Univ, Dept Phys, TR-06800 Ankara, Turkey

[2] Bilkent Univ, UNAM Inst Mat Sci & Nanotechnol, TR-06800 Ankara, Turkey

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 33期

关键词：

DENSITY-FUNCTIONAL THEORY; ATOMIC-SCALE STRUCTURE; X-RAY-DIFFRACTION; SINGLE-LAYER; AB-INITIO; ELECTRONIC-STRUCTURE; ELASTIC PROPERTIES; BAND-STRUCTURE; RAMAN; GRAPHITE;

D O I：

10.1021/jp205116x

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This paper presents a comparative study of the lattice dynamics of three-dimensional layered MoS2 and twodimensional single layer MoS2 based on the density functional theory. A comprehensive analysis of energetics and optimized structure parameters is performed using different methods. It is found that the van der Waals attraction between layers of three-dimensional (3D) layered MoS2 is weak but is essential to hold the layers together with the equilibrium interlayer spacing. Cohesive energy, phonon dispersion curves, and corresponding density of states and related properties, such as Born-effective charges, dielectric constants, Raman and infrared active modes are calculated for 3D layered as well as 2D single layer MoS2 using their optimized structures. These calculated values are compared with the experimental data to reveal interesting dimensionality effects. The absence of a weak interlayer interaction in 2D single layer MoS2 results in the softening of some of Raman active modes.

引用

页码：16354 / 16361

页数：8

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