Structural defects in pristine and Mn-doped monolayer WS2: A first-principles study

被引：38

作者：

Zhao, Xu ^{[1
]}

Dai, Xianqi ^{[1
,2
]}

Xia, Congxin ^{[1
]}

Wang, Tianxing ^{[1
]}

机构：

[1] Henan Normal Univ, Coll Phys & Elect Engn, Xinxiang 453007, Henan, Peoples R China

[2] Zhengzhou Normal Univ, Dept Phys, Zhengzhou 450044, Henan, Peoples R China

来源：

SUPERLATTICES AND MICROSTRUCTURES | 2015年 / 85卷

基金：

中国国家自然科学基金;

关键词：

Vacancy defects; Monolayer WS2; First-principles; MAGNETIC-PROPERTIES; THIN-FILMS; MOS2; NANOSTRUCTURES; SEMICONDUCTORS; NANORIBBONS; TRANSISTORS; STRAIN;

D O I：

10.1016/j.spmi.2015.06.007

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We investigate electronic and magnetic properties of pristine and Mn-doped monolayer WS2 with vacancy defects using the first-principles methods based on density functional theory. The results show that intrinsic three-tungsten vacancy (V-3W), six-sulfur vacancy (V-6S) and 1W+2S vacancy (V1W+2S) can induce to total spin magnetic moment of 0.169 mu(B), 0.608 mu(B) and 0.981 mu(B), respectively, One and two sulfurs vacancy show spin magnetic moment up to 1.048 mu(B) and 1.172 mu(B) in Mn-doped monolayer WS2. Sulfur vacancy defects (V-1S and V-2S) can induce to the increase of the total magnetic moment in Mn-doped monolayerWS(2) system. Several of the W atoms in the immediate vicinity of the Mn atom display antiferromagnetic coupling to the dopant with the increase of sulfur vacancy defects. This finding indicates an immediate significance of pristine and Mn-doped 1L WS2 with vacancy defects for new spintronic applications. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：339 / 347

页数：9

共 32 条

[1] Functionalization of Single-Layer MoS2 Honeycomb Structures [J].

Ataca, C. ;

Ciraci, S. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (27) :13303-13311

[2] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[3] Quantitative Determination of the Band Gap of WS2 with Ambipolar Ionic Liquid-Gated Transistors [J].

Braga, Daniele ;

Lezama, Ignacio Gutierrez ;

Berger, Helmuth ;

Morpurgo, Alberto F. .

NANO LETTERS, 2012, 12 (10) :5218-5223

[4] L-Cysteine-Assisted Synthesis of Layered MoS2/Graphene Composites with Excellent Electrochemical Performances for Lithium Ion Batteries [J].

Chang, Kun ;

Chen, Weixiang .

ACS NANO, 2011, 5 (06) :4720-4728

[5] Prediction of two-dimensional diluted magnetic semiconductors: Doped monolayer MoS2 systems [J].

Cheng, Y. C. ;

Zhu, Z. Y. ;

Mi, W. B. ;

Guo, Z. B. ;

Schwingenschloegl, U. .

PHYSICAL REVIEW B, 2013, 87 (10)

[6]

Dietl T, 2010, NAT MATER, V9, P965, DOI [10.1038/nmat2898, 10.1038/NMAT2898]

[7] Sulfide Catalysis without Coordinatively Unsaturated Sites: Hydrogenation, Cis-Trans Isomerization, and H2/D2 Scrambling over MoS2 and WS2 [J].

Drescher, Thomas ;

Niefind, Felix ;

Bensch, Wolfgang ;

Gruenert, Wolfgang .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2012, 134 (46) :18896-18899

[8] Hydrogen-Saturated Silicon Nanowires Heavily Doped with Interstitial and Substitutional Transition Metals [J].

Durgun, E. ;

Bilc, D. I. ;

Ciraci, S. ;

Ghosez, Ph. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (29) :15713-15722

[9] Photoluminescence from Chemically Exfoliated MoS2 [J].

Eda, Goki ;

Yamaguchi, Hisato ;

Voiry, Damien ;

Fujita, Takeshi ;

Chen, Mingwei ;

Chhowalla, Manish .

NANO LETTERS, 2011, 11 (12) :5111-5116

[10] Electrical and optical characterization of atomically thin WS2 [J].

Georgiou, Thanasis ;

Yang, Huafeng ;

Jalil, Rashid ;

Chapman, James ;

Novoselov, Kostya S. ;

Mishchenko, Artem .

DALTON TRANSACTIONS, 2014, 43 (27) :10388-10391

← 1 2 3 4 →