scholarly journals Electronic and optical properties of two-dimensional heterostructures based on Janus XSSe (X = Mo, W) and Mg(OH)2: a first principles investigation

RSC Advances ◽  
2021 ◽  
Vol 11 (47) ◽  
pp. 29576-29584
Author(s):  
Junbin Lou ◽  
Kai Ren ◽  
Zhaoming Huang ◽  
Wenyi Huo ◽  
Zhengyang Zhu ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
2D Materials ◽  
Two Dimensional ◽  
Electronic And Optical Properties

Two-dimensional (2D) materials have attracted numerous investigations after the discovery of graphene.

Mechanical, electronic and optical properties of novel B2P6 monolayer: ultrahigh carrier mobility and strong optical absorption

2021 ◽  
Author(s):  
Kai Ren ◽  
Huabing Shu ◽  
Wenyi Huo ◽  
Zhen Cui ◽  
Jin Yu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Carrier Mobility ◽  
2D Materials ◽  
Two Dimensional ◽  
Electronic And Optical Properties ◽  
High Carrier Mobility ◽  
High Carrier

Two-dimensional (2D) materials with moderate bandgap and high carrier mobility are decent for the applications in the optoelectronics. In this work, we present a systematically investigation of the mechanical, electronic...

Exploration on electronic and optical properties of two-dimensional GaN-doped with Be, Mg, Zn

2020 ◽  
Vol 34 (20) ◽  
pp. 2050195
Author(s):  
Gang Li ◽  
Lei Liu ◽  
Jian Tian
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Of States ◽  
First Principles ◽  
High Energy ◽  
Low Energy ◽  
Two Dimensional ◽  
Electronic And Optical Properties ◽  
Type Semiconductor ◽  
P Type

To explore the variation on p-type-doped two-dimensional GaN, we calculate electronic and optical properties of buckled two-dimensional GaN-doped with p-type doping elements including Be, Mg and Zn atom by using first-principles. The results indicate that doping process of two-dimensional GaN after Be is most easily compared with Mg- and Zn-doped models. Band of doped two-dimensional GaN moves toward high energy end and it becomes a p-type semiconductor from the results of band structure and density of states, which may be caused by orbitals hybridization from dopants. Band gap and work function of doped two-dimensional GaN are both declined, which is beneficial for escape of electrons. Analysis of optical properties shows that they are sensitive and adjustable in doped two-dimensional GaN. Doping of Be, Mg and Zn atoms would have an important effect on optical characteristics of two-dimensional GaN at low-energy region.

Novel Janus diamane C4FCl: a stable and moderate bandgap semiconductor with huge excitonic effect

2021 ◽  
Author(s):  
Huabing Shu
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Optoelectronic Properties ◽  
The Novel ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
The Stability ◽  
Excitonic Effect

Semiconducting two-dimensional Janus materials have drawn increasing attention for the novel optoelectronic properties. Here, employing first-principles calculations, we systematically explore the stability, electronic and optical properties of Janus diamane C4FCl....

Hydrogen-induced tunable electronic and optical properties of a two-dimensional penta-Pt2N4 monolayer

2021 ◽  
Author(s):  
Vipin Kumar ◽  
Aditya Dey ◽  
Siby Thomas ◽  
Mohsen Asle Zaeem ◽  
Debesh R. Roy
Keyword(s):  
Optical Properties ◽  
2D Materials ◽  
Wide Bandgap ◽  
Two Dimensional ◽  
Electronic And Optical Properties ◽  
Two Dimensional Materials

Most of the known two-dimensional materials lack a suitable wide-bandgap, and hydrogenation can be effectively utilized to tune the bandgap of some 2D materials.

scholarly journals Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure

2021 ◽  
Vol 9 ◽  
Author(s):  
Kai Ren ◽  
Ruxin Zheng ◽  
Junbin Lou ◽  
Jin Yu ◽  
Qingyun Sun ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
2D Materials ◽  
Type I ◽  
Two Dimensional ◽  
Visible Light Region ◽  
Light Emitting ◽  
Light Emitting Devices ◽  
Light Region ◽  
Vdw Heterostructure

Recently, expanding the applications of two-dimensional (2D) materials by constructing van der Waals (vdW) heterostructures has become very popular. In this work, the structural, electronic and optical absorption performances of the heterostructure based on AlN and Zr2CO2 monolayers are studied by first-principles simulation. It is found that AlN/Zr2CO2 heterostructure is a semiconductor with a band gap of 1.790 eV. In the meanwhile, a type-I band structure is constructed in AlN/Zr2CO2 heterostructure, which can provide a potential application of light emitting devices. The electron transfer between AlN and Zr2CO2 monolayer is calculated as 0.1603 |e| in the heterostructure, and the potential of AlN/Zr2CO2 heterostructure decreased by 0.663 eV from AlN layer to Zr2CO2 layer. Beisdes, the AlN/Zr2CO2 vdW heterostructure possesses excellent light absorption ability of in visible light region. Our research provides a theoretical guidance for the designing of advanced functional heterostructures.

scholarly journals Stable sandwich structures of two-dimensional iron borides FeBxalloy: a first-principles calculation

RSC Advances ◽  
2017 ◽  
Vol 7 (48) ◽  
pp. 30320-30326 ◽  
Author(s):  
Shao-Gang Xu ◽  
Yu-Jun Zhao ◽  
Xiao-Bao Yang ◽  
Hu Xu
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Sandwich Structures ◽  
Wide Band ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Wide Band Gap ◽  
Electronic And Optical Properties ◽  
Wide Band Gap Semiconductors

Multilayer iron borides FeBx(x= 4, 6, 8, 10) are wide-band-gap semiconductors; the electronic and optical properties of these semiconductors may be modulated by biaxial strains.

scholarly journals Electronic and Optical Properties of Two-Dimensional GaN from First-Principles

Nano Letters ◽  
2017 ◽  
Vol 17 (12) ◽  
pp. 7345-7349 ◽  
Author(s):  
Nocona Sanders ◽  
Dylan Bayerl ◽  
Guangsha Shi ◽  
Kelsey A. Mengle ◽  
Emmanouil Kioupakis
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Two Dimensional ◽  
Electronic And Optical Properties
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