Density-functional-theory-based study of monolayer MoS2 on oxide

Author

Valsaraj, Amithraj ; Register, Leonard F. ; Banerjee, Sanjay K. ; Jiwon Chang

Author_Institution

Dept. of Electr. & Comput. Eng., Univ. of Texas at Austin, Austin, TX, USA

fYear

2014

fDate

9-11 Sept. 2014

Firstpage

73

Lastpage

76

Abstract

Monolayer transition metal dichalcogenides (TMDs) are novel gapped two-dimensional materials with unique electrical and optical properties. Here, we study the effect of dielectric oxide slabs on the electronic structure of monolayer MoS₂ using density functional theory (DFT) calculations. We also have simulated the effects of O-vacancies in the first few layers of the oxide on the band structure of the MoS₂-oxide system, showing here results for vacancies in topmost/MoS₂-adjacent O layer.

Keywords

band structure; chalcogenide glasses; density functional theory; electronic structure; molybdenum compounds; monolayers; vacancies (crystal); MoS₂; O-vacancy effects; band structure; density functional theory calculations; dielectric oxide slab effect; electrical properties; electronic structure; gapped 2D materials; monolayer; optical properties; transition metal dichalcogenides; Aluminum oxide; Atomic layer deposition; Dielectrics; Hafnium compounds; Photonic band gap; Scattering; Slabs; atom-projected density of states; band structure; oxygen vacancies; transition metal dichalcogenides;

fLanguage

English

Publisher

ieee

Conference_Titel

Simulation of Semiconductor Processes and Devices (SISPAD), 2014 International Conference on

Conference_Location

Yokohama

ISSN

1946-1569

Print_ISBN

978-1-4799-5287-8

Type

conf

DOI

10.1109/SISPAD.2014.6931566

Filename

6931566