Tunable Electronic Properties of Arsenene and Transition-Metal Dichalcogenide Heterostructures: A First-Principles Calculation

2017 ◽  
Vol 121 (40) ◽  
pp. 22040-22048 ◽  
Author(s):  
M. M. Dong ◽  
C. He ◽  
W. X. Zhang
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Transition Metal Dichalcogenide

Twisted MX2/MoS2heterobilayers: effect of van der Waals interaction on the electronic structure

Nanoscale ◽  
2017 ◽  
Vol 9 (48) ◽  
pp. 19131-19138 ◽  
Author(s):  
Ning Lu ◽  
Hongyan Guo ◽  
Zhiwen Zhuo ◽  
Lu Wang ◽  
Xiaojun Wu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Transition Metal Dichalcogenide ◽  
First Principles Study

A comprehensive first-principles study of the electronic properties of twisted 2D transition metal dichalcogenide (TMDC) heterobilayers MX2/MoS2(M = Mo, Cr, W; X = S, Se) with different rotation angles has been performed.

A First-Principles Calculation of Electronic Properties of LiNH2 and NaNH2

2018 ◽  
Vol 59 (6) ◽  
pp. 1251-1257
Author(s):  
E. B. Kaizer ◽  
N. G. Kravchenko ◽  
A. S. Poplavnoi
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculation

scholarly journals Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study

2019 ◽  
Vol 16 (2) ◽  
pp. 77 ◽  
Author(s):  
Muhammad Zamir Mohyedin ◽  
Afiq Radzwan ◽  
Mohammad Fariz Mohamad Taib ◽  
Rosnah Zakaria ◽  
Nor Kartini Jaafar ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Computer Code ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Percentage Difference ◽  
Structural And Electronic Properties

Bi2Se3 is one of the promising materials in thermoelectric devices and very useful out of environmental concern due to its efficiency to perform at room temperature. Based on the first-principles calculation of density functional theory (DFT) by using CASTEP computer code, structural and electronic properties of Bi2Se3 were investigated. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalized gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. It was found that the results are consistent with previous works of theoretical study with small percentage difference. LDA exchange-correlation functional method is more accurate and have a better agreement than GGA-PBE to describe the structural properties of Bi2Se3 which consist of lattice parameters. LDA functional also shown more accurate electronic structure of Bi2Se3 that consist of band structure and density of states (DOS) which consistent with most previous theoretical works with small percentage difference. This study proves the reliability of CASTEP computer code and show LDA exchange-correlation functional is more accurate in describing the nature of Bi2Se3 compared to the other functionals.

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