Effect of copper concentration and sulfur vacancies on electronic properties of MoS2 monolayer: a computational study

2021 ◽  
Vol 27 (7) ◽  
Author(s):  
Muhammad Tayyab ◽  
Akhtar Hussain ◽  
Waqar Adil Syed ◽  
Shafqat Nabi ◽  
Qurat ul Ain Asif
Keyword(s):  
Electronic Properties ◽  
Copper Concentration ◽  
Computational Study ◽  
Mos2 Monolayer ◽  
Effect Of Copper

Doping MoS2 monolayer with nonmetal atoms to tune its electronic and magnetic properties, and chemical activity: a computational study

2019 ◽  
Vol 43 (15) ◽  
pp. 5766-5772 ◽  
Author(s):  
Xin Wen ◽  
Shansheng Yu ◽  
Yongcheng Wang ◽  
Yuejie Liu ◽  
Hongxia Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Small Molecules ◽  
Electronic Properties ◽  
Computational Study ◽  
Chemical Reactivity ◽  
Chemical Activity ◽  
Electronic And Magnetic Properties ◽  
Mos2 Monolayer

The introduction of heteroatom into MoS2 nanosheet can effectively tune the electronic properties and enhance its chemical reactivity towards small molecules, thus greatly widening their applications.

Vacancy-Induced High Activity of MoS2 Monolayer for CO Electroreduction: A Computational Study

2021 ◽  
Author(s):  
Dongxu Jiao ◽  
Yu Tian ◽  
Yue-jie Liu ◽  
Qinghai Cai ◽  
Jing-Xiang Zhao
Keyword(s):  
High Activity ◽  
High Selectivity ◽  
Computational Study ◽  
Attractive Alternative ◽  
Fischer Tropsch ◽  
Mos2 Monolayer ◽  
Carbon Based

The electroreduction of CO (COER) into valuable carbon-based chemicals is an attractive alternative to the traditional Fischer–Tropsch process, in which the development of electrocatalysts with high activity and high selectivity...

Effect of Tensile Strain on Performance Parameters of Different Structures of MoS2 Monolayer

2021 ◽  
Author(s):  
Priya kaushal ◽  
Tarun Chaudhary ◽  
Gargi Khanna
Keyword(s):  
Tensile Strain ◽  
Computational Study ◽  
Level Structure ◽  
Charge Carriers ◽  
Performance Parameters ◽  
Mos2 Monolayer ◽  
Higher Temperature ◽  
Silicon Doped ◽  
The Impact ◽  
Biaxial Tensile Strain

Abstract The present work is based on the computational study of MoS2 monolayer and effect of tensile strain on its atomic level structure. The bandgap for MoS2 monolayer, defected MoS2 monolayer and Silicon-doped monolayer are 1.82 eV (direct bandgap), 0.04 (indirect bandgap) and 1.25eV (indirect bandgap), respectively. The impact of tensile strain (0-0.7%) on the bandgap and effective mass of charge carriers of these three MoS2 structure has been investigated. The bandgap decrease of 5.76%, 31.86% and 6.03% has been observed in the three structures for biaxial strain while the impact of uniaxial strain is quite low. The impact of higher temperature on the bandgap under biaxial tensile strain has been also analyzed in this paper. These observations are extremely important for 2D material-based research for electronic applications.

Defects of monolayer PbI2: a computational study

2021 ◽  
Vol 23 (36) ◽  
pp. 20553-20559
Author(s):  
Han Wang ◽  
Xiao Wang ◽  
Da Li
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Systematic Study ◽  
Computational Study ◽  
The Stability ◽  
The Impact

We performed a systematic study on the defects in PbI2 of both 1T and 1H phases by DFT calculations. The stability at the neutral and charged states was calculated. The impact of the defects on the electronic properties was also discussed.

Sign in / Sign up

Export Citation Format

Share Document