A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory

被引：37

作者：

Javaid, M. ^{[1
,2
]}

Drumm, Daniel W. ^{[2
]}

Russo, Salvy P. ^{[1
,3
]}

Greentree, Andrew D. ^{[1
,2
]}

机构：

[1] RMIT Univ, Sch Sci, Chem & Quantum Phys, Melbourne, Vic 3001, Australia

[2] RMIT Univ, Sch Sci, Australian Res Council Ctr Excellence Nanoscale B, Melbourne, Vic 3001, Australia

[3] RMIT Univ, Sch Sci, ARC Ctr Excellence Exciton Sci, Melbourne, Vic 3001, Australia

来源：

SCIENTIFIC REPORTS | 2017年 / 7卷

基金：

澳大利亚研究理事会;

关键词：

EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; OPTOELECTRONICS; LAYER;

D O I：

10.1038/s41598-017-09305-y

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS2 monolayer rhombic nanoflakes using density-functional theory on structures of size up to Mo35S70 (1.74 nm). We investigate the structural and electronic properties as functions of the lateral size of the nanoflakes, finding zigzag is the most stable edge configuration, and that increasing size is accompanied by greater stability. We also investigate passivation of the structures to explore realistic settings, finding increased HOMO-LUMO gaps and energetic stability. Understanding the size-dependent properties will inform efforts to engineer electronic structures at the nano-scale.

引用

页数：11

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