Quasiparticle band structures and optical properties of strained monolayer MoS2 and WS2

被引：824

作者：

Shi, Hongliang ^{[1
]}

Pan, Hui ^{[1
]}

Zhang, Yong-Wei ^{[1
]}

Yakobson, Boris I. ^{[2
,3
]}

机构：

[1] ASTAR, Inst High Performance Comp, Singapore 138632, Singapore

[2] Rice Univ, Dept Mech Engn & Mat Sci, Dept Chem, Houston, TX 77005 USA

[3] Rice Univ, Smalley Inst Nanoscale Sci & Technol, Houston, TX 77005 USA

来源：

PHYSICAL REVIEW B | 2013年 / 87卷 / 15期

关键词：

ELECTRONIC-PROPERTIES; GREENS-FUNCTION;

D O I：

10.1103/PhysRevB.87.155304

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The quasiparticle (QP) band structures of both strainless and strained monolayer MoS2 are investigated using more accurate many-body perturbation GW theory and maximally localized Wannier functions (MLWFs) approach. By solving the Bethe-Salpeter equation (BSE) including excitonic effects on top of the partially self-consistent GW(0) (scGW(0)) calculation, the predicted optical gap magnitude is in good agreement with available experimental data. With increasing strain, the exciton binding energy is nearly unchanged, while optical gap is reduced significantly. The scGW(0) and BSE calculations are also performed on monolayer WS2, similar characteristics are predicted and WS2 possesses the lightest effective mass at the same strain among monolayers Mo(S, Se) and W(S, Se). Our results also show that the electron effective mass decreases as the tensile strain increases, resulting in an enhanced carrier mobility. The present calculation results suggest a viable route to tune the electronic properties of monolayer transition-metal dichalcogenides (TMDs) using strain engineering for potential applications in high performance electronic devices. DOI: 10.1103/PhysRevB.87.155304

引用

页数：8

共 34 条

[11] Morphological effect of MoS2 nanoparticles on catalytic oxidation and vacuum lubrication [J].

Hu, Kun Hong ;

Hu, Xian Guo ;

Sun, Xiao Jun .

APPLIED SURFACE SCIENCE, 2010, 256 (08) :2517-2523

[12] Tuning the Electronic Properties of Semiconducting Transition Metal Dichalcogenides by Applying Mechanical Strains [J].

Johari, Priya ;

Shenoy, Vivek B. .

ACS NANO, 2012, 6 (06) :5449-5456

[13] Effects of confinement and environment on the electronic structure and exciton binding energy of MoS2 from first principles [J].

Komsa, Hannu-Pekka ;

Krasheninnikov, Arkady V. .

PHYSICAL REVIEW B, 2012, 86 (24)

[14] Low-temperature photocarrier dynamics in monolayer MoS2 [J].

Korn, T. ;

Heydrich, S. ;

Hirmer, M. ;

Schmutzler, J. ;

Schueller, C. .

APPLIED PHYSICS LETTERS, 2011, 99 (10)

[15] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[16] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[17] Electronic structure of two-dimensional crystals from ab initio theory [J].

Lebegue, S. ;

Eriksson, O. .

PHYSICAL REVIEW B, 2009, 79 (11)

[18] Ideal strength and phonon instability in single-layer MoS2 [J].

Li, Tianshu .

PHYSICAL REVIEW B, 2012, 85 (23)

[19] Performance Limits of Monolayer Transition Metal Dichalcogenide Transistors [J].

Liu, Leitao ;

Kumar, S. Bala ;

Ouyang, Yijian ;

Guo, Jing .

IEEE TRANSACTIONS ON ELECTRON DEVICES, 2011, 58 (09) :3042-3047

[20] Atomically Thin MoS2: A New Direct-Gap Semiconductor [J].

Mak, Kin Fai ;

Lee, Changgu ;

Hone, James ;

Shan, Jie ;

Heinz, Tony F. .

PHYSICAL REVIEW LETTERS, 2010, 105 (13)

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