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

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.

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

RSC Advances ◽

10.1039/c5ra16877e ◽

2015 ◽

Vol 5 (102) ◽

pp. 83876-83879 ◽

Cited By ~ 23

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.

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

Superlattices and Microstructures ◽

10.1016/j.spmi.2019.106320 ◽

2020 ◽

Vol 137 ◽

pp. 106320 ◽

Cited By ~ 6

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

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Direct band gap narrowing and light-harvesting-potential in orthorhombic In-doped-AlFeO3 perovskite: A first principles study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2018.03.388 ◽

2018 ◽

Vol 750 ◽

pp. 312-319 ◽

Cited By ~ 7

Author(s):

G. Sudha Priyanga ◽

Tiju Thomas

Keyword(s):

Band Gap ◽

First Principles ◽

Light Harvesting ◽

Direct Band Gap ◽

First Principles Study ◽

Direct Band ◽

Band Gap Narrowing

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First-principles Analysis of Indirect-to-Direct Band Gap Transition of Ge Under Tensile Strain

10.7567/ssdm.2008.f-6-1 ◽

2008 ◽

Author(s):

Y. Hoshina ◽

K. Iwasaki ◽

A. Yamada ◽

M. Konagai

Keyword(s):

Band Gap ◽

First Principles ◽

Tensile Strain ◽

Direct Band Gap ◽

Direct Band

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

Journal of Materials Chemistry C ◽

10.1039/c8tc06030d ◽

2019 ◽

Vol 7 (12) ◽

pp. 3569-3575 ◽

Cited By ~ 13

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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Mechanical properties of monolayer penta-graphene and phagraphene: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c6cp04595b ◽

2016 ◽

Vol 18 (38) ◽

pp. 26736-26742 ◽

Cited By ~ 60

Author(s):

Hao Sun ◽

Sankha Mukherjee ◽

Chandra Veer Singh

Keyword(s):

Mechanical Properties ◽

Band Gap ◽

Electronic Properties ◽

First Principles ◽

Direct Band Gap ◽

First Principles Study ◽

Direct Band

Two new graphene allotropes, penta-graphene and phagraphene, have been proposed recently with unique electronic properties,e.g.quasi-direct band gap, direction-dependent Dirac cones and tunable Fermi velocities.

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