Sulfur vacancies in monolayer MoS2 and its electrical contacts

被引：355

作者：

Liu, D. ^{[1
]}

Guo, Y. ^{[2
]}

Fang, L. ^{[1
]}

Robertson, J. ^{[2
]}

机构：

[1] Tsinghua Univ, State Key Lab Tribol, Beijing 100084, Peoples R China

[2] Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England

来源：

APPLIED PHYSICS LETTERS | 2013年 / 103卷 / 18期

基金：

中国国家自然科学基金;

关键词：

STANDARD MOLAR ENTHALPY; 1ST PRINCIPLES; MOLYBDENUM; MOBILITY; WSE2; TRANSISTORS; DISULFIDE; CRYSTALS;

D O I：

10.1063/1.4824893

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The use of reactive electropositive metal contacts is proposed to lower contact resistance in MoS2 devices, based on calculations of the sulfur vacancy in MoS2 by the screened exchange (sX) hybrid functional. sX gives band gaps of 1.88 eV and 1.34 eV for monolayer and bulk MoS2. The S vacancy has a formation energy of 2.35 eV in S-rich conditions, while the Mo vacancy has a large formation energy of 8.02 eV in Mo-rich conditions. The S vacancy introduces defect levels 0/-1 at 1.23 eV and -1/-2 at 1.28 eV in the upper gap. Its formation energy becomes small or negative for EF near the conduction band edge, leading to EF pinning near the conduction band for reactive metal contacts and lower contact resistances. VC 2013 AIP Publishing LLC. [http://dx.doi.org/10.1063/1.4824893]

引用

页数：4

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