Fibrous red phosphorene: a promising two-dimensional optoelectronic and photocatalytic material with a desirable band gap and high carrier mobility

2020 ◽  
Vol 22 (24) ◽  
pp. 13713-13720 ◽  
Author(s):  
Yi-Lin Lu ◽  
Shengjie Dong ◽  
Jiesen Li ◽  
Yuanqing Wu ◽  
Lu Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Carrier Mobility ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
High Carrier Mobility ◽  
High Carrier ◽  
Photocatalytic Material

By using density-functional theory, we have systematically investigated the structural stabilities, electronic structures, and optical properties of monolayer fibrous red phosphorene.

Two-dimensional stanane: strain-tunable electronic structure, high carrier mobility, and pronounced light absorption

2016 ◽  
Vol 18 (21) ◽  
pp. 14638-14643 ◽  
Author(s):  
Xiuhong Liu ◽  
Yu Wang ◽  
Feng Li ◽  
Yafei Li
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Carrier Mobility ◽  
Density Functional ◽  
State Of The Art ◽  
Two Dimensional ◽  
Functional Theory ◽  
High Carrier Mobility ◽  
High Carrier

By means of state-of-the-art density functional theory (DFT) computations, we systematically studied the structural, electronic, and optical properties of a novel two dimensional material, namely stanane (SnH).

Ultra low lattice thermal conductivity and high carrier mobility of monolayer SnS2and SnSe2: a first principles study

2017 ◽  
Vol 19 (31) ◽  
pp. 20677-20683 ◽  
Author(s):  
Aamir Shafique ◽  
Abdus Samad ◽  
Young-Han Shin
Keyword(s):  
Thermal Conductivity ◽  
Density Functional Theory ◽  
First Principles ◽  
Carrier Mobility ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Functional Theory ◽  
First Principles Study ◽  
High Carrier Mobility ◽  
High Carrier

Using density functional theory, we systematically investigate the lattice thermal conductivity and carrier mobility of monolayer SnX2(X = S, Se).

Auxetic, flexible, and strain-tunable two-dimensional th-AlN for photocatalytic visible light water splitting with anisotropic high carrier mobility

2021 ◽  
Vol 9 (14) ◽  
pp. 4971-4977
Author(s):  
Mehmet Emin Kilic ◽  
Kwang-Ryeol Lee
Keyword(s):  
Optical Properties ◽  
Visible Light ◽  
Water Splitting ◽  
Carrier Mobility ◽  
Two Dimensional ◽  
Light Water ◽  
Photocatalytic Water Splitting ◽  
Electronic And Optical Properties ◽  
High Carrier Mobility ◽  
High Carrier

Tetrahexagonal AlN: a novel two-dimensional family for photocatalytic water splitting with exceptional mechanical, electronic, and optical properties.

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...

scholarly journals Electronic Structure and Optical Properties of Co and Fe Doped ZnO

2016 ◽  
Vol 43 ◽  
pp. 23-28 ◽  
Author(s):  
Chun Ping Li ◽  
Ge Gao ◽  
Xin Chen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Functional Theory ◽  
Doped Zno ◽  
Pseudo Potential ◽  
Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

scholarly journals Tuning the electronic properties of transition-metal trichalcogenides via tensile strain

Nanoscale ◽  
2015 ◽  
Vol 7 (37) ◽  
pp. 15385-15391 ◽  
Author(s):  
Ming Li ◽  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Tensile Strain ◽  
Two Dimensional ◽  
Functional Theory ◽  
Comprehensive Study

A comprehensive study of the effect of tensile strain (ε = 0% to 8%) on the electronic structures of two-dimensional (2D) transition-metal trichalcogenide (TMTC) monolayers MX3 (M = Ti, Zr, Hf, Nb; X = S, Se Te) is performed on the basis of density functional theory (DFT) computation.

Computational studies on triphenyldiyne as a two-dimensional visible-light-driven photocatalyst for overall water splitting

2020 ◽  
Vol 22 (35) ◽  
pp. 20061-20068
Author(s):  
Siyun Qi ◽  
Yingcai Fan ◽  
Weifeng Li ◽  
Mingwen Zhao
Keyword(s):  
Electronic Structures ◽  
Carrier Mobility ◽  
Carbon Materials ◽  
Great Promise ◽  
Two Dimensional ◽  
Energy Conversion And Storage ◽  
Visible Light Driven ◽  
High Carrier Mobility ◽  
High Carrier ◽  
And Storage

The high carrier mobility, porous configurations and tunable electronic structures of two-dimensional (2D) carbon materials hold great promise in energy conversion and storage.

scholarly journals Excited States Calculations of MoS2@ZnO and WS2@ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications

Energies ◽  
2021 ◽  
Vol 15 (1) ◽  
pp. 150
Author(s):  
Yin-Pai Lin ◽  
Boris Polyakov ◽  
Edgars Butanovs ◽  
Aleksandr A. Popov ◽  
Maksim Sokolov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Water Splitting ◽  
Excited States ◽  
Density Functional ◽  
Visible Region ◽  
Transition Metal Dichalcogenide ◽  
Two Dimensional ◽  
Functional Theory ◽  
Exchange Correlation

Transition metal dichalcogenide (TMD) MoS2 and WS2 monolayers (MLs) deposited atop of crystalline zinc oxide (ZnO) and graphene-like ZnO (g-ZnO) substrates have been investigated by means of density functional theory (DFT) using PBE and GLLBSC exchange-correlation functionals. In this work, the electronic structure and optical properties of studied hybrid nanomaterials are described in view of the influence of ZnO substrates thickness on the MoS2@ZnO and WS2@ZnO two-dimensional (2D) nanocomposites. The thicker ZnO substrate not only triggers the decrease of the imaginary part of dielectric function relatively to more thinner g-ZnO but also results in the less accumulated charge density in the vicinity of the Mo and W atoms at the conduction band minimum. Based on the results of our calculations, we predict that MoS2 and WS2 monolayers placed at g-ZnO substrate yield essential enhancement of the photoabsorption in the visible region of solar spectra and, thus, can be used as a promising catalyst for photo-driven water splitting applications.

Sign in / Sign up

Export Citation Format

Share Document