Electronic and optical properties of Janus ZrSSe by density functional theory

The electronic and optical properties of phosphorene co-doped with vanadium and non-metallic atoms (B, C, N and O) are investigated by employing first-principles calculations based on density functional theory.

Download Full-text

First Principles Studies on Structural, Electronic and Optical Properties of SnO2

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.900.203 ◽

2014 ◽

Vol 900 ◽

pp. 203-208 ◽

Cited By ~ 1

Author(s):

Ting Ting Shao ◽

Fu Chun Zhang ◽

Wei Hu Zhang

Keyword(s):

Experimental Data ◽

Density Functional Theory ◽

Optical Properties ◽

Plane Wave ◽

Qualitative Analysis ◽

First Principles ◽

Density Functional ◽

Density Of State ◽

Functional Theory ◽

Electronic And Optical Properties

The structural, electronic, and optical properties of rutile-type SnO2 are studied by plane-wave pseudopotential density functional theory (DFT) with GGA, LDA, B3LYP and PBE0 respectively. The computing results show that the band gap getting from PBE0 and B3LYP is much more consistent with the available experimental data than that from GGA and LDA, no matter what the latter use ultra-soft pseudopotential or norm conserving pseudopotential. However, the density of state, real part and imaginary part of dielectric function calculating from every type is basically similar in qualitative analysis.

Download Full-text

SiGe/h-BN heterostructure with inspired electronic and optical properties: a first-principles study

Journal of Materials Chemistry C ◽

10.1039/c6tc03838g ◽

2016 ◽

Vol 4 (42) ◽

pp. 10082-10089 ◽

Cited By ~ 31

Author(s):

Xianping Chen ◽

Xiang Sun ◽

D. G. Yang ◽

Ruishen Meng ◽

Chunjian Tan ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Electronic And Optical Properties ◽

First Principles Study

The structure along with the electronic and optical properties of a SiGe/BN monolayer heterostructure were theoretically researched using density functional theory calculations.

Download Full-text

Electronic and optical properties of silicene on GaAs(111) with hydrogen intercalation: a first-principles study

RSC Advances ◽

10.1039/d1ra01959g ◽

2021 ◽

Vol 11 (26) ◽

pp. 16040-16050

Author(s):

Ting Yu ◽

He Zhang ◽

Dan Li ◽

Yanwu Lu

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Electronic And Optical Properties ◽

First Principles Study ◽

Hydrogen Intercalation

In this paper, we investigated the electronic and optical properties of silicene on GaAs(111) substrates (silicene/HGaAs) on the basis of first-principles density functional theory.

Download Full-text

Electronic and optical properties of Ba(1-x)Ca(x) TiO3 and Ba(1-x)Sr(x)TiO3

OAJ Materials and Devices ◽

10.23647/ca.md20182004 ◽

2018 ◽

Vol 3 (1) ◽

Author(s):

A. Belaaraj ◽

O. Tahiri ◽

S. Kassou ◽

R. El Mrabet

Keyword(s):

Optical Properties ◽

First Principles ◽

Density Functional ◽

Low Energy ◽

Band Gaps ◽

First Principles Calculations ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Densities Of States ◽

Indirect Band Gap

The effect of Ca and Sr-doping on the structural electronic and optical properties of the cubic Ba1-xCaxTiO3 and Ba1-xSrxTiO3 (x=0.4, 0.6) mixed crystals was investigated using first-principles calculations based on density functional theory (DFT). The calculated band structures based on the optimized geometry of the cell for the solid solutions show an indirect band gap character at M-points, with low energy dispersion along height symmetry directions in the Brillouin zone. The band gaps increase with Ca and Sr concentrations. The total and partial densities of states were analyzed to examine the contribution of different orbitals to the maximum of valence band and the minimum of the conduction band. The optical properties such as reflectivity, energy loss, refractive index and extinction coefficient were studied. #DFT_calculations #band_gap #density_of_states #optical_properties

Download Full-text

First Principles Study on the Electronic Structure and Optical Properties of La Doped YB6 Crystals

Materials Science ◽

10.5755/j02.ms.25006 ◽

2021 ◽

pp. X

Author(s):

Hongbo TANG ◽

Qiuyue LI ◽

Jian ZHOU ◽

Lihua XIAO ◽

Ping PENG

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Near Infrared ◽

Infrared Light ◽

First Principles Calculations ◽

Functional Theory ◽

La Doped

Received 03 January 2020; accepted 17 June 2020 We have investigated the optical properties of La (0, 0.125, 0.250) doped YB6 by means of first-principles calculations within the framework of density functional theory. It was found that electronic and optical properties of YB6 crystals varied remarkably when Y atoms were replaced with La atoms. Furthermore, with increasing content of La in YB6 crystals from 12.5 % to 25 % reflectivity and absorption coefficient of near infrared light decreased obviously, while the transmittance was enhanced.

Download Full-text

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2 using GGA and B3LYP functionals

Physical Chemistry Chemical Physics ◽

10.1039/c6cp02066f ◽

2016 ◽

Vol 18 (21) ◽

pp. 14317-14322 ◽

Cited By ~ 9

Author(s):

Qi-Jun Liu ◽

Zhen Jiao ◽

Fu-Sheng Liu ◽

Zheng-Tang Liu

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Electronic And Optical Properties

The effects of X-doping (X = S, Se, Te and Po) on the structural, electronic and optical properties of hexagonal CuAlO2 were studied using first-principles density functional theory.

Download Full-text

First-principles study of electronic and optical properties of solid-solution ZnO1−xSx

International Journal of Modern Physics B ◽

10.1142/s0217979217501752 ◽

2017 ◽

Vol 31 (23) ◽

pp. 1750175 ◽

Cited By ~ 1

Author(s):

Margi Jani ◽

Abhijit Ray

Keyword(s):

Solid Solution ◽

Density Functional Theory ◽

Optical Properties ◽

First Principles ◽

Density Functional ◽

Local Density ◽

Density Approximation ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Strong Localization

We investigated the electronic and optical properties of ZnO under the circumstances of isovalent anionic doping by sulfur. A pseudopotential implementation of density functional theory is applied within the local density approximation to examine the modification of band structure in wurtzite ZnO by sulfur substitution. Although Fermi level position does not change, a strong localization of Zn-[Formula: see text] orbital is found by S-doping. Optical properties and constants are found to strongly depend on the sulfur content at low photon energies.

Download Full-text

Monitoring the electronic, thermal and optical properties of two-dimensional MoO2 under strain via vibrational spectroscopies: a first-principles investigation

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04183d ◽

2019 ◽

Vol 21 (36) ◽

pp. 19904-19914 ◽

Cited By ~ 6

Author(s):

Fatih Ersan ◽

Sevil Sarikurt

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

First Principles ◽

Density Functional ◽

Tensile Strain ◽

Two Dimensional ◽

First Principles Calculations ◽

Functional Theory ◽

Vibrational Spectroscopies

This study presents the electronic, mechanical, thermal, vibrational and optical properties of the MoO2 monolayer under the effect of biaxial and uniaxial compressive/tensile strain, using first-principles calculations based on density functional theory.

Download Full-text