Title :
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
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;
Conference_Titel :
Simulation of Semiconductor Processes and Devices (SISPAD), 2014 International Conference on
Conference_Location :
Yokohama
Print_ISBN :
978-1-4799-5287-8
DOI :
10.1109/SISPAD.2014.6931566
