scholarly journals Exploring the charge localization and band gap opening of borophene: a first-principles study

Nanoscale ◽  
2018 ◽  
Vol 10 (3) ◽  
pp. 1403-1410 ◽  
Author(s):  
Andrey A. Kistanov ◽  
Yongqing Cai ◽  
Kun Zhou ◽  
Narasimalu Srikanth ◽  
Sergey V. Dmitriev ◽  
...  
Keyword(s):  
Work Function ◽  
Band Gap ◽  
First Principles ◽  
Metallic State ◽  
Chemical Functionalization ◽  
Charge Localization ◽  
First Principles Study ◽  
Gap Opening

Borophene shows a robust metallic state against chemical functionalization and the presence of vacancies and exhibits a tunable high-value work-function.

Transition from indirect to direct band gap in SiC monolayer by chemical functionalization: A first principles study

2020 ◽  
Vol 137 ◽  
pp. 106320 ◽  
Author(s):  
D.M. Hoat ◽  
Mosayeb Naseri ◽  
Nguyen N. Hieu ◽  
R. Ponce-Pérez ◽  
J.F. Rivas-Silva ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Chemical Functionalization ◽  
Direct Band Gap ◽  
First Principles Study ◽  
Direct Band

Hybridization versus sublattice symmetry breaking in the band gap opening in graphene on Ni(111): A first-principles study

2020 ◽  
Vol 700 ◽  
pp. 121651
Author(s):  
Kazume Nishidate ◽  
Satoru Tanibayashi ◽  
Michiaki Matsukawa ◽  
Masayuki Hasegawa
Keyword(s):  
Symmetry Breaking ◽  
Band Gap ◽  
First Principles ◽  
First Principles Study ◽  
Gap Opening

Structure and electronic properties of C2N/graphene predicted by first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (34) ◽  
pp. 28484-28488 ◽  
Author(s):  
Dandan Wang ◽  
DongXue Han ◽  
Lei Liu ◽  
Li Niu
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Water Splitting ◽  
First Principles ◽  
First Principles Calculations ◽  
Gap Opening

Graphene band gap opening is achieved when integrated with C2N. C2N/graphene heterostructures are promising materials for FETs and water splitting.

First-principles study on the stability and work function of low-index surfaces of TiB2

2020 ◽  
Vol 172 ◽  
pp. 109356 ◽  
Author(s):  
Qian Wang ◽  
Changzhi Liu ◽  
Ruijuan Yao ◽  
Hong Zhu ◽  
Xiaomin Liu ◽  
...  
Keyword(s):  
Work Function ◽  
First Principles ◽  
First Principles Study ◽  
The Stability

Band gap engineering of FeS2 under biaxial strain: a first principles study

2014 ◽  
Vol 16 (44) ◽  
pp. 24466-24472 ◽  
Author(s):  
Pin Xiao ◽  
Xiao-Li Fan ◽  
Li-Min Liu ◽  
Woon-Ming Lau
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Tensile Strain ◽  
Biaxial Strain ◽  
Band Gap Engineering ◽  
First Principles Study ◽  
Maximum Value

The band gap increases with increasing tensile strain to its maximum value at 6% strain and then decreases.

scholarly journals The structural, electronic and optical properties of γ-glycine under pressure: a first principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3877-3883 ◽  
Author(s):  
Aaron Mei ◽  
Xuan Luo
Keyword(s):  
Optical Properties ◽  
Amino Acid ◽  
Band Gap ◽  
First Principles ◽  
Linear Optics ◽  
Electronic And Optical Properties ◽  
Non Linear Optics ◽  
First Principles Study ◽  
Non Linear

The crystallized amino acid γ-glycine is a large band gap insulator that shows promise in the fields of photonics and non-linear optics.

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