Structures and Phase Transition of a MoS2 Monolayer

被引：426
|
作者：
Kan, M. [1 ]
Wang, J. Y. [2 ]
Li, X. W. [3 ]
Zhang, S. H. [3 ]
Li, Y. W. [1 ]
Kawazoe, Y. [4 ]
Sun, Q. [1 ,3 ,5 ]
Jena, P. [5 ]
机构：
[1] Peking Univ, Dept Mat Sci & Engn, Beijing 100871, Peoples R China
[2] Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
[3] Peking Univ, Ctr Appl Phys & Technol, Beijing 100871, Peoples R China
[4] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan
[5] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2014年 / 118卷 / 03期
基金：
中国国家自然科学基金;
关键词：
SINGLE-LAYER MOS2; ELECTRONIC-PROPERTIES; DRIFT VELOCITY; INTERCALATION; CHEMISTRY;
D O I：
10.1021/jp4076355
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：
As an inorganic cousin of graphene, MoS2 monolayer has attracted considerable attention. However, a full understanding of its structure and stability is still lacking due to its dependence on experimental synthesis conditions. Using first-principle calculations combined with Boltzmann transport equation, we have extensively studied the geometry, energetics, electronic structure, optical absorption, and carrier mobility of various phases of MoS2. We have not only identified the stable phases of a MoS2 monolayer, but also clarified the specific conditions under which different phases are formed. The possible pathways for transitions among different phases are also discussed.
引用
收藏
页码：1515 / 1522
页数：8
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