Dai, Ying Liu, Guili Mohammadzadeh, Ardashir Zhang, Guoying
Published in
Physica Scripta
The effects of an applied electric field on the electronic structure, charge transfer, and optical characteristics of molybdenum telluride (MoTe2) systems doped with halogen F atoms during biaxial tensile-compressive deformation were explored using first-principles approaches. The results show that the MoTe2 system exhibits an upward shift of the F...
Yuan, Yue Shen, Tao Feng, Yue Liu, Chi Liu, Xin
Published in
Physica Scripta
This study focuses on the modification of the intrinsic MoSe2 using rare earth (RE) elements and investigates its structure, adsorption energy, magnetic properties and work function. Modification studies show that all doping models exhibit metallic properties and all introduce varying degrees of magnetism. In order to investigate the effect of modi...
Zhi, Guo-Xiang Xu, Chenchao Zhao, Xueqin Dong, Jinou Guo, Shengli Man, Huiyuan Ding, Cui Fu, Licheng Gu, Yilun Xie, Lingfeng
...
Published in
New Journal of Physics
We perform systematic first-principles calculations on the electronic structure of n-type magnetic semiconductor Ba(Zn 1−x Co x )2As2 with the facilitation of HSE06 hybrid functional. Supercells are used to consider the doping of Co atoms, and the first-principles band structures are unfolded for clarity. Based on the calculation results, magnetic ...
Nabi, Jawhar Cui, Enhao Yao, Xiaolong Ouyang, Fangping
Published in
Journal of Physics: Condensed Matter
The search for suitable electrode materials is crucial for the development of high-performance Na-ion batteries (NIBs). In recent years, significant attention has been drawn to two-dimensional (2D) oxides as potential NIB electrode materials. In this study, employing the first-principles density functional theory method, we investigate the thermody...
Ejaz, Ayesha Mustafa, Ghulam M Amin, Muhammad Noor, N A Ullah, Hamid Neffati, R
Published in
Physica Scripta
For the fabrication of thermoelectric and optoelectronic devices, metal halide perovskite materials are perfect applicants. In this work, first-principles computation is carried out to explore the structural, optical, electronic, and transport features of Rb2InGaX6(X = Cl, Br, I).In structural calculations, the obtained value of Paugh’s ratio(B/G) ...
Han, Jian-Wei Bian, Wei-Yue Zhang, Yue-Yu Zhang, Meng
Published in
Frontiers in Chemistry
A novel single-atom catalyst of Fe adsorbed on χ3-borophene has been proposed as a potential catalyst for CO oxidation reaction (COOR). Quantitative pictures have been provided of both the stability of Fe@χ3-borophene and various kinetic reaction pathways using first-principles calculations. Strong adsorption energy of -3.19 eV and large diffusion ...
Ash, Soumen Naskar, Moumita P N, Ravi Shankar Jena, Nityasagar Sundaresan, A Ganguli, Ashok Kumar
Published in
Superconductor Science and Technology
We report a detailed study of superconductivity in polycrystalline SnTaS2 using electrical transport, magnetization and heat capacity measurements. SnTaS2 crystallizes in centrosymmetric hexagonal structure with space group P63/mmc . Electrical resistivity, magnetization and specific heat data suggest SnTaS2 to be a weakly coupled, type-II supercon...
Erum, Nazia Iqbal, Muhammad Azhar Ashraf, Fareed
Published in
Physica Scripta
In this study, the effects of hydrostatic pressure ranges from 0 Gpa to 20 Gpa on detailed pressure induced computations of Barium Zirconate BaZrO3, including initial geometry optimization, energy minimization calculations, total energy values, lattice parameters, energy band gaps (Eg), optical and elastic constants are reported. All subjected comp...
Bafekry, A Faraji, M Fadlallah, M M Jappor, H R Karbasizadeh, S Ghergherehchi, M Gogova, D
Published in
Journal of physics. Condensed matter : an Institute of Physics journal
In a very recent accomplishment, the two-dimensional form of biphenylene network (BPN) has been fabricated. Motivated by this exciting experimental result on 2D layered BPN structure, herein we perform detailed density-functional theory-based first-principles calculations, in order to gain insight into the structural, mechanical, electronic and opt...
xiang;, ma guangbiao
Low-toxicity, air-stable cesium bismuth iodide Cs3Bi2X9 (X = I, Br, and Cl) perovskites are gaining substantial attention owing to their excellent potential in photoelectric and photovoltaic applications. In this work, the lattice constants, band structures, density of states, and optical properties of the Cs3Bi2X9 under high pressure perovskites a...
