Band offsets and heterostructures of two-dimensional semiconductors

被引：1468

作者：

Kang, Jun ^{[1
]}

Tongay, Sefaattin ^{[2
]}

Zhou, Jian ^{[2
]}

Li, Jingbo ^{[1
]}

Wu, Junqiao ^{[2
,3
]}

机构：

[1] Chinese Acad Sci, Inst Semicond, Beijing 100083, Peoples R China

[2] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA

[3] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA

来源：

APPLIED PHYSICS LETTERS | 2013年 / 102卷 / 01期

关键词：

28;

D O I：

10.1063/1.4774090

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The band offsets and heterostructures of monolayer and few-layer transition-metal dichalcogenides MX2 (M = Mo, W; X = S, Se, Te) are investigated from first principles calculations. The band alignments between different MX2 monolayers are calculated using the vacuum level as reference, and a simple model is proposed to explain the observed chemical trends. Some of the monolayers and their heterostructures show band alignments suitable for potential applications in spontaneous water splitting, photovoltaics, and optoelectronics. The strong dependence of the band offset on the number of layers also implicates a possible way of patterning quantum structures with thickness engineering. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4774090]

引用

页数：4

共 28 条

[1] Dissociation of H2O at the vacancies of single-layer MoS2 [J].

Ataca, C. ;

Ciraci, S. .

PHYSICAL REVIEW B, 2012, 85 (19)

[2] Stable, Single-Layer MX2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure [J].

Ataca, C. ;

Sahin, H. ;

Ciraci, S. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (16) :8983-8999

[3] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[4] Charge transfer equilibria between diamond and an aqueous oxygen electrochemical redox couple [J].

Chakrapani, Vidhya ;

Angus, John C. ;

Anderson, Alfred B. ;

Wolter, Scott D. ;

Stoner, Brian R. ;

Sumanasekera, Gamini U. .

SCIENCE, 2007, 318 (5855) :1424-1430

[5] Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials [J].

Coleman, Jonathan N. ;

Lotya, Mustafa ;

O'Neill, Arlene ;

Bergin, Shane D. ;

King, Paul J. ;

Khan, Umar ;

Young, Karen ;

Gaucher, Alexandre ;

De, Sukanta ;

Smith, Ronan J. ;

Shvets, Igor V. ;

Arora, Sunil K. ;

Stanton, George ;

Kim, Hye-Young ;

Lee, Kangho ;

Kim, Gyu Tae ;

Duesberg, Georg S. ;

Hallam, Toby ;

Boland, John J. ;

Wang, Jing Jing ;

Donegan, John F. ;

Grunlan, Jaime C. ;

Moriarty, Gregory ;

Shmeliov, Aleksey ;

Nicholls, Rebecca J. ;

Perkins, James M. ;

Grieveson, Eleanor M. ;

Theuwissen, Koenraad ;

McComb, David W. ;

Nellist, Peter D. ;

Nicolosi, Valeria .

SCIENCE, 2011, 331 (6017) :568-571

[6] First principles study of structural, vibrational and electronic properties of graphene-like MX2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers [J].

Ding, Yi ;

Wang, Yanli ;

Ni, Jun ;

Shi, Lin ;

Shi, Siqi ;

Tang, Weihua .

PHYSICA B-CONDENSED MATTER, 2011, 406 (11) :2254-2260

[7] Design of Narrow-Gap TiO2: A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity [J].

Gai, Yanqin ;

Li, Jingbo ;

Li, Shu-Shen ;

Xia, Jian-Bai ;

Wei, Su-Huai .

PHYSICAL REVIEW LETTERS, 2009, 102 (03)

[8]

Heyd J, 2006, J CHEM PHYS, V124, DOI [10.1063/1.2204597, 10.1063/1.1564060]

[9] Identification of active edge sites for electrochemical H2 evolution from MoS2 nanocatalysts [J].

Jaramillo, Thomas F. ;

Jorgensen, Kristina P. ;

Bonde, Jacob ;

Nielsen, Jane H. ;

Horch, Sebastian ;

Chorkendorff, Ib .

SCIENCE, 2007, 317 (5834) :100-102

[10] Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach [J].

Jiang, Hong .

JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (14) :7664-7671

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