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

Wencheng Tang; Minglei Sun; Qingqiang Ren; Yajun Zhang; Sake Wang; Jin Yu

doi:10.1039/c6ra18179a

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

RSC Advances ◽

10.1039/c6ra18179a ◽

2016 ◽

Vol 6 (98) ◽

pp. 95846-95854 ◽

Cited By ~ 25

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.

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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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Half-Heusler compounds with a 1 eV (1.7 eV) direct band gap, lattice-matched to GaAs (Si), for solar cell application: A first-principles study

physica status solidi (b) ◽

10.1002/pssb.201552674 ◽

2016 ◽

Vol 253 (5) ◽

pp. 889-894 ◽

Cited By ~ 7

Author(s):

N. Belmiloud ◽

F. Boutaiba ◽

A. Belabbes ◽

M. Ferhat ◽

F. Bechstedt

Keyword(s):

Solar Cell ◽

Band Gap ◽

First Principles ◽

Heusler Compounds ◽

Solar Cell Application ◽

Direct Band Gap ◽

First Principles Study ◽

Direct Band ◽

Lattice Matched

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Indirect-to-direct band gap transition of the ZrS2 monolayer by strain: first-principles calculations

RSC Advances ◽

10.1039/c3ra46090h ◽

2014 ◽

Vol 4 (15) ◽

pp. 7396 ◽

Cited By ~ 62

Author(s):

Yan Li ◽

Jun Kang ◽

Jingbo Li

Keyword(s):

Band Gap ◽

First Principles ◽

First Principles Calculations ◽

Direct Band Gap ◽

Direct Band

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Graphene-like quaternary compound SiBCN: A new wide direct band gap semiconductor predicted by a first-principles study

EPL (Europhysics Letters) ◽

10.1209/0295-5075/118/17002 ◽

2017 ◽

Vol 118 (1) ◽

pp. 17002 ◽

Cited By ~ 2

Author(s):

Yan Qian ◽

Haiping Wu ◽

Erjun Kan ◽

Kaiming Deng

Keyword(s):

Band Gap ◽

First Principles ◽

Quaternary Compound ◽

Direct Band Gap ◽

First Principles Study ◽

Direct Band

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First Principles Study Of Electronic Structures Of Direct Band Gap Semiconductors, Graphite Fluorides

Molecular Crystals and Liquid Crystals ◽

10.1080/713738885 ◽

2002 ◽

Vol 388 (1) ◽

pp. 137-140

Author(s):

Yoshiteru Takagi ◽

Koichi Kusakabe

Keyword(s):

Band Gap ◽

First Principles ◽

Electronic Structures ◽

Direct Band Gap ◽

First Principles Study ◽

Direct Band

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