scholarly journals First-Principles Calculations of the Structural, Electronic and Optical Properties of Yttrium-Doped SnO2

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Nabil Beloufa ◽  
Youcef Chechab ◽  
Souad Louhibi-Fasla ◽  
Abbes Chahed ◽  
Samir Bekheira ◽  
...  
Keyword(s):  
Optical Properties ◽  
Near Infrared ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Level Shifts ◽  
Type Semiconductor ◽  
Direct Band ◽  
P Type ◽  
Theoretical Results ◽  
Good Agreement

Abstract We use FP-LAPW method to study structural, electronic, and optical properties of the pure and Y-doped SnO2. The results show that by Y doping of SnO2 the band gaps are broadened, and still direct at Γ-point. For pure SnO2 material, the obtained values of the direct band gap are 0.607 eV for GGA-PBE and 2.524 eV for GGATB-mBJ, respectively. This later is in good agreement with the experimental data and other theoretical results. The Fermi level shifts into the valence band and exhibits p-type semiconductor character owing mainly from the orbital 4d-Y. Additionally, the calculated optical properties reveal that all concentrations are characterized by low reflectivity and absorption via wavelength λ (nm) in the visible light and near-infrared (NIR) ranges, which leads to a redshift in the optical transparency.

scholarly journals First principles study of structure, electronic and optical properties of Y3Fe5O12 in cubic and trigonal phases

2015 ◽  
Vol 33 (1) ◽  
pp. 169-174 ◽  
Author(s):  
Shen Tao ◽  
Hu Chao ◽  
Dai Hailong ◽  
Yang Wenlong ◽  
Liu Hongchen ◽  
...  
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Energy Loss ◽  
First Principles ◽  
Structural Parameters ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Band ◽  
Experimental Values

AbstractFirst principles calculations have been performed to investigate the structure, electronic and optical properties of Y3Fe5O12. Both the cubic and trigonal phases have been considered in our calculation. The calculated structural parameters are slightly larger than the experimental values. The band structures show that Y3Fe5O12 in cubic and trigonal phases have direct band gaps of 0.65 and 0.17 eV. The calculations of dielectric function, absorption, extinction coefficient, refractive index, energy loss function and reflectivity are presented.

Exploration on electronic and optical properties of two-dimensional GaN-doped with Be, Mg, Zn

2020 ◽  
Vol 34 (20) ◽  
pp. 2050195
Author(s):  
Gang Li ◽  
Lei Liu ◽  
Jian Tian
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Of States ◽  
First Principles ◽  
High Energy ◽  
Low Energy ◽  
Two Dimensional ◽  
Electronic And Optical Properties ◽  
Type Semiconductor ◽  
P Type

To explore the variation on p-type-doped two-dimensional GaN, we calculate electronic and optical properties of buckled two-dimensional GaN-doped with p-type doping elements including Be, Mg and Zn atom by using first-principles. The results indicate that doping process of two-dimensional GaN after Be is most easily compared with Mg- and Zn-doped models. Band of doped two-dimensional GaN moves toward high energy end and it becomes a p-type semiconductor from the results of band structure and density of states, which may be caused by orbitals hybridization from dopants. Band gap and work function of doped two-dimensional GaN are both declined, which is beneficial for escape of electrons. Analysis of optical properties shows that they are sensitive and adjustable in doped two-dimensional GaN. Doping of Be, Mg and Zn atoms would have an important effect on optical characteristics of two-dimensional GaN at low-energy region.

scholarly journals Structural, Elastic, Electronic and Optical Properties of SrTMO3 (TM = Rh, Zr) Compounds: Insights from FP-LAPW Study

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 2057 ◽  
Author(s):  
Areej Shawahni ◽  
Mohammed Abu-Jafar ◽  
Raed Jaradat ◽  
Tarik Ouahrani ◽  
Rabah Khenata ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Ultraviolet Region ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Lattice Constants ◽  
Far Ultraviolet ◽  
Theoretical Results ◽  
Good Agreement

The structural, mechanical, electronic and optical properties of SrTMO3 (TM = Rh, Zr) compounds are investigated by using first principle calculations based on density functional theory (DFT). The exchange-correlation potential was treated with the generalized gradient approximation (GGA) for the structural properties. Moreover, the modified Becke-Johnson (mBJ) approximation was also employed for the electronic properties. The calculated lattice constants are in good agreement with the available experimental and theoretical results. The elastic constants and their derived moduli reveal that SrRhO3 is ductile and SrZrO3 is brittle in nature. The band structure and the density of states calculations with mBJ-GGA predict a metallic nature for SrRhO3 and an insulating behavior for SrZrO3. The optical properties reveal that both SrRhO3 and SrZrO3 are suitable as wave reflectance compounds in the whole spectrum for SrRhO3 and in the far ultraviolet region (FUV) for SrZrO3.

scholarly journals Electronic and optical properties of ternary alloys ZnxCd1−xS, ZnxCd1−xSe, ZnSxSe1−x, MgxZn1−xSe

2017 ◽  
Vol 35 (1) ◽  
pp. 32-39
Author(s):  
K. Benchikh ◽  
H. Abid ◽  
M. Benchehima
Keyword(s):  
Optical Properties ◽  
Detailed Comparison ◽  
Ternary Alloys ◽  
Band Structures ◽  
Virtual Crystal Approximation ◽  
Electronic And Optical Properties ◽  
Empirical Pseudopotential Method ◽  
Direct Band ◽  
Alloy Concentration ◽  
Good Agreement

AbstractThe empirical pseudopotential method (EPM) within the virtual crystal approximation (VCA) is used to calculate the electronic and optical properties of ternary alloys ZnxCd1−xS, ZnxCd1−xSe, ZnSxSe1−x and MgxZn1−xSe. The alloy band structures and energy gaps are calculated using VCA which incorporates the compositional disorder as an effective potential. The calculated band structures for the ZnxCd1−xS, ZnxCd1−xSe and ZnSxSe1−x alloys show a direct band gap in the whole range of the concentration except for the MgxZn1−xSe alloy which presents a crossover from the direct gap to the indirect one.Also the dependence of the refractive index on the concentration is calculated for each ternary alloy. This parameter is found to depend nonlinearly on the alloy concentration. A detailed comparison of our results with experimental data and works of other authors has led to a good agreement.

STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF THE TETRAGONAL PHASE OFCaSiO3PEROVSKITE UNDER PRESSURE: FIRST-PRINCIPLES CALCULATIONS

2011 ◽  
Vol 25 (01) ◽  
pp. 41-52 ◽  
Author(s):  
ZI-JIANG LIU ◽  
CAI-RONG ZHANG ◽  
XIAO-WEI SUN ◽  
LU WANG ◽  
TING SONG ◽  
...  
Keyword(s):  
Optical Properties ◽  
Pressure Dependence ◽  
First Principles ◽  
Local Density ◽  
Electronic And Optical Properties ◽  
Plane Wave Method ◽  
Direct Band ◽  
Electron Energy Loss ◽  
Calculated Equilibrium ◽  
Good Agreement

First principles studies of structural, elastic, electronic and optical properties of tetragonal CaSiO3perovskite under pressure are reported using the pseudopotential plane wave method within the local density approximation (LDA). The calculated equilibrium lattice is in good agreement with the available experimental data. The elastic constants and their pressure dependence are calculated using the static finite strain technique. A linear pressure dependence of the elastic stiffnesses is found. Band structures show that tetragonal CaSiO3perovskite is a direct band gap material. In order to understand the optical properties of tetragonal CaSiO3perovskite, the dielectric function, absorption coefficient, optical reflectivity, refractive index, extinction coefficient, and electron energy loss are calculated for radiation up to 40 eV. This is the first quantitative theoretical prediction of the elastic, electronic and optical properties of tetragonal CaSiO3perovskite, and it still awaits experimental confirmation.

scholarly journals Structural, elastic, electronic and optical properties of the half-Heusler ScPtSb and YPtSb compounds under pressure

2021 ◽  
Vol 24 (4) ◽  
pp. 43702
Author(s):  
M. Radjai ◽  
A. Bouhemadou ◽  
D. Maouche
Keyword(s):  
Optical Properties ◽  
Mechanical Stability ◽  
Spin Orbit Coupling ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Direct Band ◽  
Electronic Band Structures ◽  
Calculated Equilibrium ◽  
Good Agreement

First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for the half-Heusler compounds ScPtSb and YPtSb in a cubic MgAgAs-type structure. The calculations were performed with the inclusion of spin-orbit coupling. The calculated equilibrium lattice parameters are in good agreement with the available experimental and theoretical values. The crystal rigidity and mechanical stability were discussed using the elastic constants and related parameters, namely bulk modulus, shear modulus, Debye temperature, Poisson's coefficient, Young's modulus and isotropic sound velocities. The calculated electronic band structures show that ScPtSb has an indirect gap of Γ-X type, whereas YPtSb has a direct band gap of Γ-Γ type. Furthermore, the effect of pressure on the optical properties, namely the dielectric function, absorption spectrum, refractive index, extinction coefficient, reflectivity and energy-loss spectrum is investigated for both compounds ScPtSb and YPtSb.

THE ELECTRONIC AND OPTICAL PROPERTIES OF X-DOPED SrTiO3 (X = Rh, Pd, Ag): A FIRST-PRINCIPLES CALCULATIONS

2014 ◽  
Vol 28 (09) ◽  
pp. 1450031 ◽  
Author(s):  
BO QIU ◽  
XIN-GUO YAN ◽  
WEI-QING HUANG ◽  
GUI-FANG HUANG ◽  
CHAO JIAO ◽  
...  
Keyword(s):  
Optical Properties ◽  
Visible Light ◽  
First Principles ◽  
Visible Light Region ◽  
First Principles Calculations ◽  
Optical Absorption Edge ◽  
Electronic And Optical Properties ◽  
Light Region ◽  
Recombination Centers ◽  
Theoretical Results

The electronic and optical properties of X-doped (X = Rh, Pd, Ag) cubic SrTiO 3 in perovskite structure are investigated using first-principles calculations. The strength of the Ti–O bonds near the substitutional X impurity is found to be weakened by the shorter X–O bonds. Three types of electronic characteristics due to X-doping are demonstrated. X-doping decreases the band gap of SrTiO 3, extending the optical absorption edge to visible light. Although Pd-doped SrTiO 3 has the greatest absorption in the visible light region, its photocatalytic activity is lower than that of Rh-doped SrTiO 3, because the intermediate bands from the 4d orbitals of the Pd dopant act as recombination centers. The theoretical results coincide with the available experimental results.

Electronic and optical properties of Janus Monolayers MoXB2(X=S,Se): First-principles prediction

2021 ◽  
Author(s):  
Qingwen Lan ◽  
Changpeng Chen ◽  
Tian Qin
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Band Gap ◽  
Direct Band ◽  
Indirect Band Gap ◽  
The Stability ◽  
Optical Calculation

By means of comprehensive first-principles calculations, we studied the geometric structure, the stability and electronic properties of the new two-dimensional(2D) Janus MoXB2(X=S, Se) monolayers. Our calculations demonstrated that the predicted Janus MoXB2 monolayers are all stable semiconductors with direct band gap. In this paper, we focus on impacts upon the electronic and optical properties of the MoXB2 monolayers under the different biaxial strains. With the compressive stress increases, the MoXB2 monolayers would become indirect band gap semiconductors, and then behave as semimetal. While under tensile strain, MoXB2 still maintain direct band gap. In addition, the optical calculation shows that biaxial strain leads to blue shifts in the optical absorption and reflectivity. The result indicates that MoXB2 may be promised nano candidate materials in optoelectronic devices.

Sign in / Sign up

Export Citation Format

Share Document