First-principles study of monolayer and bilayer honeycomb structures of group-IV elements and their binary compounds

被引：106

作者：

Pan, L. ^{[1
,2
]}

Liu, H. J. ^{[1
,2
]}

Wen, Y. W. ^{[1
,2
]}

Tan, X. J. ^{[1
,2
]}

Lv, H. Y. ^{[1
,2
]}

Shi, J. ^{[1
,2
]}

Tang, X. F. ^{[3
]}

机构：

[1] Wuhan Univ, Key Lab Artificial Micro & Nanostruct, Minist Educ, Wuhan 430072, Peoples R China

[2] Wuhan Univ, Sch Phys & Technol, Wuhan 430072, Peoples R China

[3] Wuhan Univ Technol, State Key Lab Adv Technol Mat Synth & Proc, Wuhan 430072, Peoples R China

来源：

PHYSICS LETTERS A | 2011年 / 375卷 / 03期

关键词：

Honeycomb structures; Electronic properties; Phonon dispersion relations; Density functional calculations; INITIO MOLECULAR-DYNAMICS; SINGLE-LAYER;

D O I：

10.1016/j.physleta.2010.11.062

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

By using first-principles pseudopotential method, we investigate the structural, vibrational, and electronic properties of monolayer and bilayer honeycomb structures of group-IV elements and their binary compounds. It is found that the honeycomb structures of Si, Ge, and SiGe are buckled for stabilization, while those of binary compounds SiC and GeC containing the first row elements C are planar similar to a graphene sheet. The phonon dispersion relations and electronic band structures are very sensitive to the number of layers, the stacking order, and whether the layers are planar or buckled. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：614 / 619

页数：6

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