scholarly journals Charge-induced electromechanical actuation of Mo- and W-dichalcogenide monolayers

RSC Advances ◽  
2018 ◽  
Vol 8 (67) ◽  
pp. 38667-38672 ◽  
Author(s):  
Vuong Van Thanh ◽  
Nguyen Tuan Hung ◽  
Do Van Truong
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Hole Doping ◽  
First Principle ◽  
Two Dimensional ◽  
Electromechanical Properties ◽  
Charge Doping ◽  
Electromechanical Actuation

Using first-principle density functional calculations, we investigate electromechanical properties of two-dimensional MX2 (M = Mo, W; X = S, Se, Te) monolayers with the 1H and 1T structures as a function of charge doping for both electron and hole doping.

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.

Design of Potential Hydrogen-Storage Materials Using First-Principle Density-Functional Calculations

2004 ◽  
Vol 4 (3) ◽  
pp. 471-477 ◽  
Author(s):  
P. Vajeeston ◽  
P. Ravindran ◽  
R. Vidya ◽  
H. Fjellvåg ◽  
A. Kjekshus
Keyword(s):  
Hydrogen Storage ◽  
Density Functional Calculations ◽  
Density Functional ◽  
First Principle ◽  
Hydrogen Storage Materials ◽  
Storage Materials

Band engineering and charge separation in the Mo1−xWxS2/TiO2heterostructure by alloying: first principle prediction

RSC Advances ◽  
2015 ◽  
Vol 5 (36) ◽  
pp. 28460-28466 ◽  
Author(s):  
M. Faraji ◽  
M. Sabzali ◽  
S. Yousefzadeh ◽  
N. Sarikhani ◽  
A. Ziashahabi ◽  
...  
Keyword(s):  
Boundary Conditions ◽  
Ab Initio ◽  
Electronic Properties ◽  
Charge Separation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
First Principle ◽  
Band Engineering

The composition dependent electronic properties of the Mo1−xWxS2monolayer deposited over a TiO2(110) substrate were investigated based onab initiodensity functional calculations by applying periodic boundary conditions.

Charge doping induced reversible multistep structural phase transitions and electromechanical actuation in two-dimensional 1T′-MoS2

Nanoscale ◽  
2020 ◽  
Vol 12 (23) ◽  
pp. 12541-12550 ◽  
Author(s):  
Kaiyun Chen ◽  
Junkai Deng ◽  
Qian Shi ◽  
Xiangdong Ding ◽  
Jun Sun ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Charge Density Wave ◽  
Large Strain ◽  
Structural Phase ◽  
Density Wave ◽  
Two Dimensional ◽  
Structural Phase Transitions ◽  
Wave State ◽  
Charge Doping ◽  
Electromechanical Actuation

Charge doping could effectively modulate the charge density wave state of monolayer MoS2 with large strain output and superelasticity.

Enhanced ferromagnetic properties of Cu doped two-dimensional GaN monolayer

2015 ◽  
Vol 26 (01) ◽  
pp. 1550009 ◽  
Author(s):  
Fayyaz Hussain ◽  
Y. Q. Cai ◽  
M. Junaid Iqbal Khan ◽  
Muhammad Imran ◽  
Muhammad Rashid ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Coupling ◽  
First Principle ◽  
Two Dimensional ◽  
Functional Theory ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Cu Dopant

We demonstrate enhanced ferromagnetism in copper doped two-dimensional GaN monolayer ( GaN -ML). Our first principle calculation based on density functional theory predicted that nonmagnetic Cu -dopant with concentration of 6.25% to be ferromagnetic (FM) in 2D GaN layer which carries a magnetic moment of 2.0 μB per Cu atom and it is found to be long range magnetic coupling among the Cu -dopant. The Cu-dopant in 2D GaN -ML which can be explained in terms of p-d hybridization at Curie temperature and this dopant prefer the FM behavior in 2D GaN layer. Hence Cu doped 2D GaN layer shows strong magnetic properties so that it is a promising material in the field of spintronics.

First-principles investigation of the Schottky contact for the two-dimensional MoS2 and graphene heterostructure

RSC Advances ◽  
2016 ◽  
Vol 6 (65) ◽  
pp. 60271-60276 ◽  
Author(s):  
Biao Liu ◽  
Li-Juan Wu ◽  
Yu-Qing Zhao ◽  
Ling-Zhi Wang ◽  
Meng-Qiu Cai
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Schottky Contact ◽  
Two Dimensional

The electronic properties of an MoS2 and graphene heterostructure are investigated by density functional calculations.

scholarly journals 2D hybrid CrCl2(N2C4H4)2 with tunable ferromagnetic half-metallicity

2021 ◽  
Author(s):  
Wentao Hu ◽  
Ke Yang ◽  
Alessandro Stroppa ◽  
Alessandra Continenza ◽  
Hua Wu
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Two Dimensional ◽  
Half Metallicity ◽  
Spintronic Devices ◽  
Half Metal

Two-dimensional ferromagnetic (2D FM) half-metal holds great potential for quantum magnetoelectronics and spintronic devices. Here, using density functional calculations and magnetic pictures, we study the electronic structure and magnetic properties...

Sign in / Sign up

Export Citation Format

Share Document