First-Principles Calculation of Optoelectronic Properties in 2D Materials: The Polytypic WS2 Case

First-principles calculation of structural, optoelectronic properties of the cubic Al Ga In1 N quaternary alloys matching on AlN substrate, within modified Becke–Johnson (mBJ) exchange potential

Optik ◽

10.1016/j.ijleo.2016.09.014 ◽

2016 ◽

Vol 127 (23) ◽

pp. 11577-11587 ◽

Cited By ~ 2

Author(s):

Benzina Amina ◽

Abdelhadi Lachebi ◽

Ahmad Shuhaimi ◽

Saadah Abdul Rahman ◽

Hamza Abid

Keyword(s):

First Principles ◽

Optoelectronic Properties ◽

First Principles Calculation ◽

Exchange Potential ◽

Quaternary Alloys

Exploring optoelectronic properties of C-doped GaAs for photocathode application from first-principles calculation

AIP Advances ◽

10.1063/5.0073844 ◽

2022 ◽

Vol 12 (1) ◽

pp. 015106

Author(s):

Xin Guo ◽

Feng Shi ◽

Yijun Zhang ◽

Ruoyu Zhang ◽

Hongjin Qiu

Keyword(s):

First Principles ◽

Optoelectronic Properties ◽

First Principles Calculation

Effect of Yb concentration on the structural, magnetic and optoelectronic properties of Yb doped ZnO: first principles calculation

Optical and Quantum Electronics ◽

10.1007/s11082-021-03369-x ◽

2021 ◽

Vol 53 (12) ◽

Author(s):

Mohamed Achehboune ◽

Mohammed Khenfouch ◽

Issam Boukhoubza ◽

Issam Derkaoui ◽

Bakang Moses Mothudi ◽

...

Keyword(s):

First Principles ◽

Optoelectronic Properties ◽

First Principles Calculation ◽

Doped Zno

Electronic and Optical Properties of Atomic-Scale Heterostructure Based on MXene and MN (M = Al, Ga): A DFT Investigation

Nanomaterials ◽

10.3390/nano11092236 ◽

2021 ◽

Vol 11 (9) ◽

pp. 2236

Author(s):

Kai Ren ◽

Ruxin Zheng ◽

Peng Xu ◽

Dong Cheng ◽

Wenyi Huo ◽

...

Keyword(s):

First Principles ◽

2D Materials ◽

Absorption Capacity ◽

Band Alignment ◽

Atomic Scale ◽

First Principles Calculation ◽

Photovoltaic Devices ◽

Light Emitting ◽

Type Band ◽

Alignment Structure

After the discovery of graphene, a lot of research has been conducted on two-dimensional (2D) materials. In order to increase the performance of 2D materials and expand their applications, two different layered materials are usually combined by van der Waals (vdW) interactions to form a heterostructure. In this work, based on first-principles calculation, some charming properties of the heterostructure constructed by Hf2CO2, AlN and GaN are addressed. The results show that Hf2CO2/AlN and Hf2CO2/GaN vdW heterostructures can keep their original band structure shape and have strong thermal stability at 300 K. In addition, the Hf2CO2/MN heterostructure has I-type band alignment structure, which can be used as a promising light-emitting device material. The charge transfer between the Hf2CO2 and AlN (or GaN) monolayers is 0.1513 (or 0.0414) |e|. The potential of Hf2CO2/AlN and Hf2CO2/GaN vdW heterostructures decreases by 6.445 eV and 3.752 eV, respectively, across the interface. Furthermore, both Hf2CO2/AlN and Hf2CO2/GaN heterostructures have remarkable optical absorption capacity, which further shows the application prospect of the Hf2CO2/MN heterostructure. The study of this work provides theoretical guidance for the design of heterostructures for use as photocatalytic and photovoltaic devices.

First-principles calculation of the optoelectronic properties of doped methylammonium lead halide perovskites: A DFT-based study

Computational Materials Science ◽

10.1016/j.commatsci.2018.04.048 ◽

2018 ◽

Vol 150 ◽

pp. 439-447 ◽

Cited By ~ 5

Author(s):

Nael Mizanur Rahman ◽

Mohammad Adnaan ◽

Dimitri Adhikary ◽

Mahnaz Islam ◽

Md. Kawsar Alam

Keyword(s):

First Principles ◽

Optoelectronic Properties ◽

First Principles Calculation ◽

Halide Perovskites ◽

Lead Halide

Optoelectronic properties of aluminum bismuth antimony ternary alloys for optical telecommunication applications: First principles calculation

Computational Materials Science ◽

10.1016/j.commatsci.2018.08.050 ◽

2018 ◽

Vol 155 ◽

pp. 224-234 ◽

Cited By ~ 6

Author(s):

Miloud Benchehima ◽

Hamza Abid ◽

Ali Sadoun ◽

Abdallah Chabane Chaouche

Keyword(s):

First Principles ◽

Optical Telecommunication ◽

Optoelectronic Properties ◽

Ternary Alloys ◽

First Principles Calculation ◽

Bismuth Antimony

First-principles calculation for phonon and optoelectronic properties of CsSnI3

10.1063/1.4947965 ◽

2016 ◽

Cited By ~ 1

Author(s):

Amreen Bano ◽

Preeti Khare ◽

N. K. Gaur

Keyword(s):

First Principles ◽

Optoelectronic Properties ◽

First Principles Calculation

Effects of adatom and gas molecule adsorption on the physical properties of tellurene: a first principles investigation

Physical Chemistry Chemical Physics ◽

10.1039/c7cp07906k ◽

2018 ◽

Vol 20 (6) ◽

pp. 4058-4066 ◽

Cited By ~ 34

Author(s):

Xiao Hua Wang ◽

Da Wei Wang ◽

Ai Jun Yang ◽

Nikhil Koratkar ◽

Ji Feng Chu ◽

...

Keyword(s):

Physical Properties ◽

Experimental Work ◽

First Principles ◽

2D Materials ◽

First Principles Calculation ◽

Two Dimensional ◽

Molecule Adsorption ◽

Gas Molecule

Tellurene is a new member of the two-dimensional (2D) materials’ family, whose existence has been recently confirmed by first principles calculation and experimental work.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

Le Journal de Physique Colloques ◽

10.1051/jphyscol:19816181 ◽

1981 ◽

Vol 42 (C6) ◽

pp. C6-625-C6-627 ◽

Cited By ~ 2

Author(s):

P. E. Van Camp ◽

V. E. Van Doren ◽

J. T. Devreese

Keyword(s):

First Principles ◽

First Principles Calculation ◽

Phonon Spectra

Rapid thickness and optoelectronic properties characterization of few-layer 2D materials based on hyperspectral microscopy

2019 24th Microoptics Conference (MOC) ◽

10.23919/moc46630.2019.8982883 ◽

2019 ◽

Author(s):

Yu-Kai Wang ◽

Yu-Chung Chang ◽

Der-Yuh Lin

Keyword(s):

2D Materials ◽

Optoelectronic Properties ◽

Properties Characterization