Theoretical Prediction of the Structural and Electronic Properties of a Single Layer Graphene-like Two-dimensional Janus GaInSTe

This paper constructs a new type of two-dimensional graphene-like Janus GaInSTe monolayer and systematically investigates its structural and electronic properties as well as the effect of external electric field using first-principles calculations. In the ground state, Janus GaInSTe monolayer is dynamically stable with no imaginary frequencies in its phonon spectrum and possesses a direct band gap semiconductor. The band gap of Janus GaInSTe monolayer can be tuned by applying an electric field, which leads the different transitions from semiconductor to metal, and from indirect to direct band gap. These findings show a great potential application of Janus GaInSTe material for designing next-generation devices.

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Novel electronic properties of two-dimensional AsxSby alloys studied using DFT

Journal of Materials Chemistry C ◽

10.1039/c8tc00079d ◽

2018 ◽

Vol 6 (11) ◽

pp. 2854-2861 ◽

Cited By ~ 7

Author(s):

N. Zhao ◽

Y. F. Zhu ◽

Q. Jiang

Keyword(s):

Band Gap ◽

Electronic Properties ◽

Effective Mass ◽

Two Dimensional ◽

Direct Band Gap ◽

Direct Band

Monolayered α-AsxSby alloys harbor the direct band gap and the low effective mass in the certain component.

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Cerium-induced changes in the π-band of graphene

RSC Advances ◽

10.1039/c6ra24395a ◽

2016 ◽

Vol 6 (115) ◽

pp. 114219-114223 ◽

Cited By ~ 3

Author(s):

Jingul Kim ◽

Paengro Lee ◽

Mintae Ryu ◽

Heemin Park ◽

Jinwook Chung

Keyword(s):

Band Gap ◽

Electronic Properties ◽

Single Layer ◽

Single Layer Graphene ◽

Temperature Dependent ◽

Layer Graphene ◽

Structural And Electronic Properties ◽

Induced Changes

By doping magnetic Ce atoms on a single layer graphene, we report a new and efficient means of modifying structural and electronic properties of graphene that opens a temperature-dependent band gap of size up to 0.5 eV.

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Electric field and uniaxial strain tunable electronic properties of the InSb/InSe heterostructure

Physical Chemistry Chemical Physics ◽

10.1039/d0cp02721a ◽

2020 ◽

Vol 22 (36) ◽

pp. 20712-20720

Author(s):

Zhu Wang ◽

Fangwen Sun ◽

Jian Liu ◽

Ye Tian ◽

Zhihui Zhang ◽

...

Keyword(s):

Electric Field ◽

Band Gap ◽

Electronic Properties ◽

Uniaxial Strain ◽

Band Alignment ◽

Type Ii ◽

Direct Band Gap ◽

Direct Band

The InSb/InSe heterostructure with tunable electronic properties has a direct band gap and an intrinsic type-II band alignment.

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Ultrawide range tuning of direct band gap in MgZnO monolayer via electric field effect

RSC Advances ◽

10.1039/c7ra11766c ◽

2018 ◽

Vol 8 (3) ◽

pp. 1392-1397 ◽

Cited By ~ 6

Author(s):

Hongfei Chen ◽

Changlong Tan ◽

Dan Sun ◽

Wenbin Zhao ◽

Xiaohua Tian ◽

...

Keyword(s):

Electric Field ◽

Band Gap ◽

Field Effect ◽

2D Materials ◽

Optoelectronic Devices ◽

Building Blocks ◽

Electric Field Effect ◽

Two Dimensional ◽

Direct Band Gap ◽

Direct Band

Two-dimensional (2D) materials are building blocks for the next generation of electronic and optoelectronic devices.

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Electronic properties of polymorphic two-dimensional layered chromium disulphide

Nanoscale ◽

10.1039/c9nr04449c ◽

2019 ◽

Vol 11 (42) ◽

pp. 20123-20132 ◽

Cited By ~ 6

Author(s):

Mohammad Rezwan Habib ◽

Shengping Wang ◽

Weijia Wang ◽

Han Xiao ◽

Sk Md Obaidulla ◽

...

Keyword(s):

Band Gap ◽

Electronic Properties ◽

Two Dimensional ◽

Direct Band Gap ◽

Direct Band ◽

P Type

2D layered CrS2 flakes down to the monolayer are successfully synthesized, and different phases of CrS2 are observed and exhibit direct band gap p-type semiconducting, metallic, and semi-metallic behaviors, respectively.

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FIRST-PRINCIPLES CALCULATIONS FOR THE STRUCTURAL AND ELECTRONIC PROPERTIES OF ScxAl1-xN ALLOYS

International Journal of Modern Physics C ◽

10.1142/s0129183113500745 ◽

2013 ◽

Vol 24 (10) ◽

pp. 1350074 ◽

Cited By ~ 2

Author(s):

REZEK MOHAMMAD ◽

ŞENAY KATIRCIOĞLU

Keyword(s):

Band Gap ◽

Electronic Properties ◽

Rock Salt ◽

First Principles ◽

First Principles Calculations ◽

Electronic Band ◽

Direct Band Gap ◽

Near Ultraviolet ◽

Structural And Electronic Properties ◽

Direct Band

The first-principles calculations based on Density Functional Theory (DFT) within generalized gradient approximation (GGA) of Engel–Vosko–Perdew–Wang and modified exact exchange potential of Becke–Johnson have been introduced for the structural and electronic properties of the Sc x Al 1-x N alloys, respectively. The present lattice constants calculated for the ScAlN alloys and the end compounds ( AlN and ScN ) are found to be in very good agreement with the available experimental and theoretical ones. The stable ground state structures of the Sc x Al 1-x N alloys are determined to be wurtzite for the Sc concentration less than ~0.403 and rock-salt for the higher Sc concentrations. The present electronic band structure calculations within Becke–Johnson scheme are found to be capable of providing energy band gaps of the AlN and ScN compounds very close to the ones of the available experiments and expensive calculations. According to the calculations of Becke–Johnson potential, the Sc x Al 1-x N alloys in the wurtzite and zinc-blende structures are direct band gap materials for the Sc concentrations in the ranges of (0.056 ≤ x ≤ 0.833) and (0.03125 ≤ x ≤ 0.0625, 0.375 ≤ x ≤ 0.96875), respectively. However, the ScAlN alloys in the rock-salt phase are determined to be direct band gap materials for total range of the Sc concentration considered in this work. While the energy gaps of the RS- AlScN alloys are found to be extending from near ultraviolet to near infrared with a large (negative) bowing, the ones of the WZ- AlScN and ZB- AlScN alloys are determined to be varying in a small energy range around near ultraviolet with a small (negative) bowing.

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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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Theoretical investigations of a new two-dimensional semiconducting boron–carbon–nitrogen structure

RSC Advances ◽

10.1039/c9ra09723f ◽

2020 ◽

Vol 10 (6) ◽

pp. 3424-3428

Author(s):

Yihua Lu ◽

Xi Zhu ◽

Min Wang

Keyword(s):

Band Gap ◽

Two Dimensional ◽

Direct Band Gap ◽

Theoretical Investigations ◽

Direct Band ◽

Optical Applications ◽

Boron Carbon

A predicted 2D BCN structure has a direct band gap and is a good candidate for electronic and optical applications.

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Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

New Journal of Chemistry ◽

10.1039/d1nj04760d ◽

2021 ◽

Author(s):

Thi Nga Do ◽

Son-Tung Nguyen ◽

Khang Pham

Keyword(s):

Electric Field ◽

Electronic Properties ◽

First Principles ◽

Strain Engineering ◽

Two Dimensional ◽

First Principles Calculations ◽

Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

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