Janus monolayer HfSO with improved optical properties as a novel material for photovoltaic and photocatalyst applications

2022 ◽  
Author(s):  
Dat D. Vo ◽  
Vu V. Tuan
Keyword(s):  
Optical Properties ◽  
Electric Fields ◽  
First Principles ◽  
First Principles Calculation ◽  
External Electric Fields ◽  
Novel Material

A first principles calculation was performed to investigate the photocatalytic behavior of 2D Janus monolayer HfSO at equilibrium and under the influence of strains and external electric fields. A thorough...

First Principles Calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2

2011 ◽  
Vol 213 ◽  
pp. 483-486
Author(s):  
Fang Gui ◽  
Shi Yun Zhou ◽  
Wan Jun Yan ◽  
Chun Hong Zhang ◽  
Xiao Tian Guo ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Function Theory ◽  
Density Function Theory ◽  
First Principles Calculation ◽  
First Principle ◽  
Substitutional Doping ◽  
Pseudo Potential ◽  
Mn Concentrations

The electronic structure and optical properties of Fe1-xMnxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap increase with increasing of Mn.

scholarly journals Optical properties of carbon nanotubes under external electric fields

2006 ◽  
Vol 36 (2a) ◽  
pp. 440-442 ◽  
Author(s):  
M. Pacheco ◽  
Z. Barticevic ◽  
A. Latgé ◽  
C. G. Rocha
Keyword(s):  
Carbon Nanotubes ◽  
Optical Properties ◽  
Electric Fields ◽  
External Electric Fields

Electronic and optical properties of hydrogen-terminated biphenylene nanoribbon：a first-principles study

2021 ◽  
Author(s):  
Hong Shen ◽  
Riyi Yang ◽  
Kun Xie ◽  
Zhiyuan Yu ◽  
Yuxiang Zheng ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculation ◽  
Electronic And Optical Properties ◽  
First Principles Study

The electronic structures and optical properties of novel 2D biphenylene and hydrogen-terminated nanoribbons of different widths which are cut from a layer of biphenylene were explored by first-principles calculation. The...

First-principles calculation of stability, electronic and optical properties of PCBM-adsorbed MAPbI3 surface

2019 ◽  
Vol 6 (11) ◽  
pp. 116219 ◽  
Author(s):  
Ying Tian ◽  
Hongtao Xue ◽  
Fuling Tang ◽  
Lifu Wang ◽  
Haiyan Jiang
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Electronic And Optical Properties

First-principles study on electronic responses of a C60 molecule to external electric fields

2007 ◽  
Vol 342 (1-3) ◽  
pp. 135-140 ◽  
Author(s):  
Shigeru Tsukamoto ◽  
Tomonobu Nakayama ◽  
Masakazu Aono
Keyword(s):  
Electric Fields ◽  
First Principles ◽  
External Electric Fields ◽  
First Principles Study

Optical Properties of the High-Pressure Phases of SnO2: First-Principles Calculation

2010 ◽  
Vol 114 (2) ◽  
pp. 1052-1059 ◽  
Author(s):  
Yanlu Li ◽  
Weiliu Fan ◽  
Honggang Sun ◽  
Xiufeng Cheng ◽  
Pan Li ◽  
...  
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
First Principles ◽  
First Principles Calculation

scholarly journals New MAX Phase Superconductor Ti2GeC: A First-principles Study

2013 ◽  
Vol 6 (1) ◽  
pp. 11-27 ◽  
Author(s):  
M. A. Hadi ◽  
M. Roknuzzaman ◽  
F. Parvin ◽  
S. H. Naqib ◽  
A. K. M. A. Islam ◽  
...  
Keyword(s):  
Optical Properties ◽  
Thermodynamic Properties ◽  
Fermi Surface ◽  
Vickers Hardness ◽  
First Principles ◽  
Elastic Anisotropy ◽  
Debye Model ◽  
First Principles Calculation ◽  
Max Phase ◽  
Specific Heats

This is the first DFT-based first-principles prediction of the detailed optical and thermodynamic properties, including Vickers hardness and Fermi surface of 211 MAX phase Ti2GeC for which superconductivity (Tc~ 9.5 K) was reported very recently. The calculated structural properties are in excellent agreement with experiments. Our results on elastic parameters indicate a slight elastic anisotropy and brittleness of the compound. The chemical bonding is seen to be a combination of covalent, ionic and metallic nature. The rather stronger covalent bonding is responsible for its high Vickers hardness of 11.6 GPa. The investigated Fermi surface is formed mainly by the low-dispersive bands, which should be responsible for the presence of superconductivity in Ti2GeC. All the optical properties are evaluated and analyzed for two different polarization directions of incident photon. The temperature and pressure dependence of primitive cell volume, thermal expansion coefficient, specific heats, bulk modulus, and Debye temperature of Ti2GeC are derived from the quasi-harmonic Debye model with phononic effect and the various implications are discussed in details.  Keywords: First-principles calculation; Vickers hardness; Optical properties; Thermodynamic properties. © 2014 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved. doi: http://dx.doi.org/10.3329/jsr.v6i1.16604 J. Sci. Res. 6 (1), 11-27 (2014)

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