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.

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.

Increasing the band gap of FeS2 by alloying with Zn and applying biaxial strain: A first-principles study

2015 ◽  
Vol 629 ◽  
pp. 43-48 ◽  
Author(s):  
Pin Xiao ◽  
Xiao-Li Fan ◽  
Han Zhang ◽  
Xiaoliang Fang ◽  
Li-Min Liu
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Biaxial Strain ◽  
First Principles Study

Band gap engineering of monolayer ZrGeTe4 via strain: A first-principles study

2020 ◽  
Vol 253 ◽  
pp. 123308 ◽  
Author(s):  
Mukhtar Lawan Adam ◽  
Oyawale Adetunji Moses ◽  
Zia ur Rehman ◽  
Zhanfeng Liu ◽  
Li Song ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Band Gap Engineering ◽  
First Principles Study

scholarly journals First-principles study of band gap engineering via oxygen vacancy doping in perovskiteABB′O3solid solutions

2011 ◽  
Vol 84 (24) ◽  
Author(s):  
Tingting Qi ◽  
Matthew T. Curnan ◽  
Seungchul Kim ◽  
Joseph W. Bennett ◽  
Ilya Grinberg ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Band Gap ◽  
First Principles ◽  
Band Gap Engineering ◽  
First Principles Study ◽  
Vacancy Doping

scholarly journals Band gap engineering in graphene and hexagonal BN antidot lattices: A first principles study

2011 ◽  
Vol 98 (2) ◽  
pp. 023105 ◽  
Author(s):  
Aihua Zhang ◽  
Hao Fatt Teoh ◽  
Zhenxiang Dai ◽  
Yuan Ping Feng ◽  
Chun Zhang
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Band Gap Engineering ◽  
First Principles Study

Local strain effect on the band gap engineering of graphene by a first-principles study

2015 ◽  
Vol 106 (5) ◽  
pp. 053113 ◽  
Author(s):  
Gui Gui ◽  
Dane Morgan ◽  
John Booske ◽  
Jianxin Zhong ◽  
Zhenqiang Ma
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Local Strain ◽  
Strain Effect ◽  
Band Gap Engineering ◽  
First Principles Study

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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