scholarly journals Pressure-induced changes in the electronic structure and enhancement of the thermoelectric performance of SnS2: a first principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (62) ◽  
pp. 38834-38843 ◽  
Author(s):  
Y. Javed ◽  
M. A. Rafiq ◽  
Nisar Ahmed
Keyword(s):  
Electronic Structure ◽  
Hydrostatic Pressure ◽  
Band Gap ◽  
First Principles ◽  
Thermoelectric Performance ◽  
First Principles Study ◽  
Induced Changes

Hydrostatic pressure reduces the band gap and increases the ZT value of SnS2.

Graphene sheet with periodic vacancy: A first principles study

2021 ◽  
Author(s):  
Deepti Maikhuri ◽  
Jaiparkash Jaiparkash ◽  
Haider Abbas
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Graphene Sheet ◽  
First Principles ◽  
Density Functional ◽  
Computational Analysis ◽  
Functional Theory ◽  
First Principles Study

Abstract We present a comprehensive first-principles study of the electronic structure of graphene sheet with periodic vacancy. We report the structural, electronic, and magnetic properties of the graphene sheet with periodic vacancy that possess 48 C & 28 H atoms. Computational analysis based on density functional theory predicts that the periodic vacancy can modulate the properties of graphene sheet. Results show that periodic vacancies lead to the manipulation of band gap & could be utilized to tailor the electronic properties of the sheet. Also, it is found that, the graphene sheet with periodic vacancy is non-magnetic in nature.

First-principles study of (Ti5−xMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure

2012 ◽  
Vol 54 ◽  
pp. 287-292 ◽  
Author(s):  
Xiao-Jun Chen ◽  
Meng-Xue Zeng ◽  
Ren-Nian Wang ◽  
Zhou-Sheng Mo ◽  
Bi-Yu Tang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study
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