Prediction of indirect to direct band gap transition under tensile biaxial strain in type-I guest-free silicon clathrate Si46: A first-principles approach

2016 ◽  
Vol 100 ◽  
pp. 296-305 ◽  
Author(s):  
Nassim Ahmed Mahammedi ◽  
Marhoun Ferhat ◽  
Rachid Belkada
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Type I ◽  
Biaxial Strain ◽  
Direct Band Gap ◽  
Free Silicon ◽  
Silicon Clathrate ◽  
Direct Band

Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in monolayer 1T-TiS2

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 83876-83879 ◽  
Author(s):  
Chengyong Xu ◽  
Paul A. Brown ◽  
Kevin L. Shuford
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Plane Strain ◽  
Material Properties ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Calculations ◽  
Direct Band Gap ◽  
Direct Band ◽  
Uniform Plane

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.

scholarly journals Biaxial strain modulated the electronic structure of hydrogenated 2D tetragonal silicene

RSC Advances ◽  
2019 ◽  
Vol 9 (72) ◽  
pp. 42245-42251
Author(s):  
Haoran Tu ◽  
Jing Zhang ◽  
Zexuan Guo ◽  
Chunyan Xu
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Biaxial Strain ◽  
Direct Band Gap ◽  
Direct Band ◽  
Indirect Band Gap

Hydrogenation can open the band gap of 2D tetragonal silicene, α-SiH is semiconductors with a direct band gap of 2.436 eV whereas β-SiH is indirect band gap of 2.286 eV. The band gap of α-SiH, β-SiH and γ-SiH can be modulated via biaxial strain.

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

First principles study of silicene symmetrically and asymmetrically functionalized with halogen atoms

RSC Advances ◽  
2016 ◽  
Vol 6 (98) ◽  
pp. 95846-95854 ◽  
Author(s):  
Wencheng Tang ◽  
Minglei Sun ◽  
Qingqiang Ren ◽  
Yajun Zhang ◽  
Sake Wang ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Calculations ◽  
Direct Band Gap ◽  
Halogen Atoms ◽  
First Principles Study ◽  
Direct Band

Using first principles calculations, we predicted that a direct-band-gap between 0.98 and 2.13 eV can be obtained in silicene by symmetrically and asymmetrically (Janus) functionalisation with halogen atoms and applying elastic tensile strain.

Penta-MX2 (M = Ni, Pd and Pt; X = P and As) monolayers: direct band-gap semiconductors with high carrier mobility

2019 ◽  
Vol 7 (12) ◽  
pp. 3569-3575 ◽  
Author(s):  
Shifeng Qian ◽  
Xiaowei Sheng ◽  
Xian Xu ◽  
Yuxiang Wu ◽  
Ning Lu ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Carrier Mobility ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Ring Network ◽  
Direct Band Gap ◽  
Direct Band ◽  
High Carrier Mobility ◽  
High Carrier

Two-dimensional binary MX2 (M = Ni, Pd and Pt; X = P and As) exhibiting a beautiful pentagonal ring network is discussed through first principles calculations.

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