Highly Tunable Electronic Structure and Linear Dichroism in 90° Twisted α-Phosphorus Carbide Bilayer: A First-Principles Calculation

2021 ◽  
Author(s):  
Weiwei Liu ◽  
Hongwei Bao ◽  
Yan Li ◽  
Fei Ma
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Carrier Mobility ◽  
Electronic Devices ◽  
Linear Dichroism ◽  
First Principles Calculation ◽  
First Principles Calculations ◽  
Application Potential ◽  
High Carrier Mobility ◽  
High Carrier

α-phosphorus carbide (α-PC) shares similar puckered structure with black phosphorus and has a high carrier mobility, showing great application potential in the future nano-electronic devices. Based on first-principles calculations, we...

Novel two-dimensional semiconductor SnP3: high stability, tunable bandgaps and high carrier mobility explored using first-principles calculations

2018 ◽  
Vol 6 (25) ◽  
pp. 11890-11897 ◽  
Author(s):  
Songsong Sun ◽  
Fanchen Meng ◽  
Hongyan Wang ◽  
Hui Wang ◽  
Yuxiang Ni
Keyword(s):  
First Principles ◽  
Carrier Mobility ◽  
High Stability ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
2D Material ◽  
High Carrier Mobility ◽  
High Carrier

A novel semiconducting 2D material based on monolayer and bilayer SnP3 is proposed using first-principles calculations.

Penta-MX2 (M = Ni, Pd and Pt; X = P and As) monolayers: direct band-gap semiconductors with high carrier mobility

2019 ◽  
Vol 7 (12) ◽  
pp. 3569-3575 ◽  
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.

scholarly journals Monolayer H-Si-P semiconductors: Structural stability, electronic structure, optical properties, and Prospects for photocatalytic water splitting

2021 ◽  
Author(s):  
Xiaoqin Shu ◽  
Jiahe Lin ◽  
Hong Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Water Splitting ◽  
Carrier Mobility ◽  
State Of The Art ◽  
2D Materials ◽  
Linear Dichroism ◽  
Group Iv ◽  
High Carrier Mobility ◽  
High Carrier

Group IV and V monolayers are the promising state-of-the-art 2D materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and thermoelectric properties....

Prediction of high carrier mobility for a novel two-dimensional semiconductor of BC6N: first principles calculations

2020 ◽  
Vol 8 (17) ◽  
pp. 5882-5893 ◽  
Author(s):  
Li-Bin Shi ◽  
Mei Yang ◽  
Shuo Cao ◽  
Qi You ◽  
Ya-Jing Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Carrier Mobility ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
High Carrier Mobility ◽  
High Carrier

First principles calculations are performed to predict phonon-limited carrier mobility for a novel graphene-like semiconductor with BC6N stoichiometry.

Germanene/GaGeTe heterostructure: a promising electric-field induced data storage device with high carrier mobility

2020 ◽  
Vol 22 (9) ◽  
pp. 5163-5169 ◽  
Author(s):  
Fu-Bao Zheng ◽  
Liang Zhang ◽  
Jin Zhang ◽  
Pei-ji Wang ◽  
Chang-Wen Zhang
Keyword(s):  
Electric Field ◽  
Band Gap ◽  
Data Storage ◽  
Carrier Mobility ◽  
Electronic Devices ◽  
Storage Device ◽  
New Type ◽  
High Carrier Mobility ◽  
High Carrier ◽  
Opening Up

Opening up a band gap without lowering high carrier mobility in germanene and finding suitable substrate materials to form van der Waals heterostructures have recently emerged as an intriguing way of designing a new type of electronic devices.

scholarly journals Thermoelectric Properties of NiCl3 Monolayer: A First-Principles-Based Transport Study

Nanomaterials ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 411
Author(s):  
Jing Liu ◽  
Xiaorui Chen ◽  
Yuhong Huang ◽  
Hongkuan Yuan ◽  
Hong Chen
Keyword(s):  
First Principles ◽  
Carrier Mobility ◽  
Figure Of Merit ◽  
Lattice Thermal Conductivity ◽  
Transport Theory ◽  
Dimensionless Figure Of Merit ◽  
Structural And Electronic Properties ◽  
High Carrier Mobility ◽  
High Carrier ◽  
Potential Matrix

By employing the first-principles-based transport theory, we investigate the thermoelectric performance based on the structural and electronic properties of NiCl 3 monolayer. The NiCl 3 monolayer is confirmed to be a stable Dirac spin gapless semiconductor with the linear energy dispersion having almost massless carrier, high carrier mobility and fully spin-polarization. Further, NiCl 3 monolayer processes the optimum power factor of 4.97 mWm − 1 K − 2 , the lattice thermal conductivity of 1.89 Wm − 1 K − 1 , and the dimensionless figure of merit of 0.44 at room temperature under reasonable carrier concentration, indicating that NiCl 3 monolayer may be a potential matrix for promising thermoelectrics.

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).

scholarly journals Strain Tunable Bandgap and High Carrier Mobility in SiAs and SiAs2 Monolayers from First-Principles Studies

2018 ◽  
Vol 13 (1) ◽  
Author(s):  
Shouyan Bai ◽  
Chun-Yao Niu ◽  
Weiyang Yu ◽  
Zhili Zhu ◽  
Xiaolin Cai ◽  
...  
Keyword(s):  
First Principles ◽  
Carrier Mobility ◽  
Tunable Bandgap ◽  
High Carrier Mobility ◽  
High Carrier

Electronic structure of silicene: effects of the organic molecular adsorption and substrate

2017 ◽  
Vol 5 (3) ◽  
pp. 627-633 ◽  
Author(s):  
N. Gao ◽  
G. Y. Lu ◽  
Z. Wen ◽  
Q. Jiang
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Carrier Mobility ◽  
Molecular Adsorption ◽  
High Carrier Mobility ◽  
High Carrier

The band gap in silicene is opened by the TTF adsorption and silicane substrate pairing, and the high carrier mobility is retained.

scholarly journals Electronic Structure and Optical Properties of N/Si-Codoped Anatase TiO2Evaluated Using First Principles Calculations

2014 ◽  
Vol 2014 ◽  
pp. 1-7
Author(s):  
Huey-Jiuan Lin ◽  
Hsuan-Chung Wu
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Carrier Mobility ◽  
Energy Levels ◽  
Visible Region ◽  
First Principles Calculations ◽  
Bandgap Narrowing ◽  
Atomic Distance ◽  
Intrinsic Absorption Edge

First principles calculations were used to evaluate the electronic structure and optical properties of N/Si-monodoped and N/Si-codoped TiO2to further understand their photocatalytic mechanisms. In accordance with the atomic distance between N and Si dopants, this study considered three N/Si codoping configurations, in which the N dopant had a tendency to bond with the Si dopant. The calculations showed that the bandgaps of the N/Si codoping models were narrow, in the range 3.01–3.05 eV, redshifting the intrinsic absorption edge. The Si 3porbital of N/Si-codoped TiO2plays a key role in widening the valence band (VB), thereby increasing carrier mobility. In addition, the N-induced impurity energy level in the forbidden band appears in all three N/Si codoping models, strengthening absorption in the visible region. The bandgap narrowing, VB widening, and impurity energy levels in the forbidden band are beneficial for improving the photocatalytic activity of N/Si-codoped TiO2.

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