First-principles study of boron doping-induced band gap narrowing in 3C-SiC

2009 ◽  
Author(s):  
Ruixue Ding ◽  
Yintang Yang ◽  
Xingrong Ren ◽  
Xiaowen Xi ◽  
Bing Zhang
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Boron Doping ◽  
First Principles Study ◽  
Band Gap Narrowing

THE EFFECT OF HIGH N-DOPED ANATASE TiO2 ON THE BAND GAP NARROWING AND REDSHIFT BY FIRST-PRINCIPLES

2012 ◽  
Vol 26 (27) ◽  
pp. 1250179 ◽  
Author(s):  
QINGYU HOU ◽  
YONGJUN JIN ◽  
CHUN YING ◽  
ERJUN ZHAO ◽  
YUE ZHANG ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Formation Energy ◽  
Doping Concentration ◽  
Covalent Bond ◽  
Anatase Tio2 ◽  
Structure Population ◽  
Densities Of States ◽  
N Doping ◽  
Band Gap Narrowing

Anatase TiO 2 supercells were studied by first-principles, in which one was undoped and another three were high N -doping. Partial densities of states, band structure, population and absorption spectrum were calculated. The calculated results indicated that in the condition of TiO 2-x N x (x = 0.0625, 0.125, 0.25), the higher the doping concentration is, the shorter will be the lattice parameters parallel to the direction of c-axis. The strength of covalent bond significantly varied. The formation energy increases at first, and then decreases. The doping models become less stable as N -doping concentration increases. Meanwhile, the narrower the band gap is, the more significant will be the redshift, which is in agreement with the experimental results.

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

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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