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

共 39 条

[31] Emerging Photoluminescence in Monolayer MoS2 [J].

Splendiani, Andrea ;

Sun, Liang ;

Zhang, Yuanbo ;

Li, Tianshu ;

Kim, Jonghwan ;

Chim, Chi-Yung ;

Galli, Giulia ;

Wang, Feng .

NANO LETTERS, 2010, 10 (04) :1271-1275

[32] AB-INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR-DICHROISM SPECTRA USING DENSITY-FUNCTIONAL FORCE-FIELDS [J].

STEPHENS, PJ ;

DEVLIN, FJ ;

CHABALOWSKI, CF ;

FRISCH, MJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (45) :11623-11627

[33] Size-Dependent Properties of Two-Dimensional MoS2 and WS2 [J].

Thang Phan Nguyen ;

Sohn, Woonbae ;

Oh, Jeong Hyeon ;

Jang, Ho Won ;

Kim, Soo Young .

JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (18) :10078-10085

[34] FTIR STUDIES OF MO/AL2O3-BASED CATALYSTS .2. EVIDENCE FOR THE PRESENCE OF SH-GROUPS AND THEIR ROLE IN ACIDITY AND ACTIVITY [J].

TOPSOE, NY ;

TOPSOE, H .

JOURNAL OF CATALYSIS, 1993, 139 (02) :641-651

[35]

Wang QH, 2012, NAT NANOTECHNOL, V7, P699, DOI [10.1038/NNANO.2012.193, 10.1038/nnano.2012.193]

[36] Biocompatible PEGylated MoS2 nanosheets: Controllable bottom-up synthesis and highly efficient photothermal regression of tumor [J].

Wang, Shige ;

Li, Kai ;

Chen, Yu ;

Chen, Hangrong ;

Ma, Ming ;

Feng, Jingwei ;

Zhao, Qinghua ;

Shi, Jianlin .

BIOMATERIALS, 2015, 39 :206-217

[37] Optical Properties of Triangular Molybdenum Disulfide Nanoflakes [J].

Wendumu, Tsegabirhan B. ;

Seifert, Gotthard ;

Lorenz, Tommy ;

Joswig, Jan-Ole ;

Enyashin, Andrey .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2014, 5 (21) :3636-3640

[38] Coupled Spin and Valley Physics in Monolayers of MoS2 and Other Group-VI Dichalcogenides [J].

Xiao, Di ;

Liu, Gui-Bin ;

Feng, Wanxiang ;

Xu, Xiaodong ;

Yao, Wang .

PHYSICAL REVIEW LETTERS, 2012, 108 (19)

[39] Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions [J].

Zhao, Y ;

Schultz, NE ;

Truhlar, DG .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2006, 2 (02) :364-382

← 1 2 3 4 →