First-principles prediction of ferroelasticity tuned anisotropic auxeticity and carrier mobility in two-dimensional AgO

2021 ◽  
Author(s):  
Lei Zhang ◽  
Cheng Tang ◽  
Chunmei Zhang ◽  
Yuantong Gu ◽  
Aijun Du
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Carrier Mobility ◽  
Two Dimensional

A novel AgO monolayer is highlighted with ferroelasticity tuned anisotropic mechanical and electronic properties.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

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

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...

The Unique Carrier Mobility of Monolayer Janus MoSSe Nanoribbons: A First-Principles Study

2021 ◽  
Author(s):  
Wenjin Yin ◽  
Yu Liu ◽  
Bo Wen ◽  
Xi-Bo Li ◽  
Yi-Feng Chai ◽  
...  
Keyword(s):  
Charge Carrier ◽  
Transport Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Carrier Mobility ◽  
Charge Carrier Mobility ◽  
Semiconductor Materials ◽  
Nanoscale Devices ◽  
First Principles Study ◽  
Determining Factor

Charge-carrier mobility is a determining factor for the transport properties of semiconductor materials, and strongly related to the opto-electronics performance of nanoscale devices. Here, we investigate the electronic properties and...

Semiconducting two-dimensional group VA–VA haeckelite compounds with superior carrier mobility

2020 ◽  
Vol 22 (21) ◽  
pp. 12260-12266
Author(s):  
Xin-Yue Lin ◽  
Fan-Shun Meng ◽  
Qi-Chao Liu ◽  
Qi Xue ◽  
Hui Zhang
Keyword(s):  
First Principles ◽  
Carrier Mobility ◽  
Single Layer ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Dimensional Group ◽  
Binary Group

A series of two-dimensional (2D) single-layer binary group VA–VA crystals, where VA represents P, As, Sb and Bi, are explored by the first-principles calculations.

scholarly journals A First-Principles Study of Nonlinear Elastic Behavior and Anisotropic Electronic Properties of Two-Dimensional HfS2

Nanomaterials ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 446
Author(s):  
Mahdi Faghihnasiri ◽  
Aidin Ahmadi ◽  
Samaneh Alvankar Golpayegan ◽  
Saeideh Garosi Sharifabadi ◽  
Ali Ramazani
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Electronic Band Structure ◽  
Hexagonal Phase ◽  
Strain Engineering ◽  
Elastic Behavior ◽  
Potential Candidate ◽  
Two Dimensional ◽  
Electronic Band ◽  
Wide Range

We utilize first principles calculations to investigate the mechanical properties and strain-dependent electronic band structure of the hexagonal phase of two dimensional (2D) HfS2. We apply three different deformation modes within −10% to 30% range of two uniaxial (D1, D2) and one biaxial (D3) strains along x, y, and x-y directions, respectively. The harmonic regions are identified in each deformation mode. The ultimate stress for D1, D2, and D3 deformations is obtained as 0.037, 0.038 and 0.044 (eV/Ang3), respectively. Additionally, the ultimate strain for D1, D2, and D3 deformation is obtained as 17.2, 17.51, and 21.17 (eV/Ang3), respectively. In the next step, we determine the second-, third-, and fourth-order elastic constants and the electronic properties of both unstrained and strained HfS2 monolayers are investigated. Our findings reveal that the unstrained HfS2 monolayer is a semiconductor with an indirect bandgap of 1.12 eV. We then tune the bandgap of HfS2 with strain engineering. Our findings reveal how to tune and control the electronic properties of HfS2 monolayer with strain engineering, and make it a potential candidate for a wide range of applications including photovoltaics, electronics and optoelectronics.

scholarly journals Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 952-957 ◽  
Author(s):  
Konstantina Iordanidou ◽  
Michel Houssa ◽  
Clas Persson
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hole Doping ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

First-principles calculations of the electronic properties of two-dimensional pentagonal structure XS2 (X=Ni, Pd, Pt)

Vacuum ◽  
2020 ◽  
Vol 174 ◽  
pp. 109176 ◽  
Author(s):  
Hongye Yang ◽  
Yinan Li ◽  
Zechen Yang ◽  
Xiaoqin Shi ◽  
Ziwei Lin ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations
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