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

2017 ◽  
Vol 31 (23) ◽  
pp. 1750175 ◽  
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.

First-principles Calculations of Energetic Properties of Vacancies, Mn-atomic Defects in CdTe

2006 ◽  
Vol 959 ◽  
Author(s):  
Ghouti Merad ◽  
Benali Rerbal ◽  
Hafid Aourag ◽  
Joël Cibert
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Energetic Properties ◽  
Atomistic Modelling ◽  
Atomic Type

ABSTRACTAn atomistic modelling based on density functional theory within the framework of the local density approximation is used to show the trends in the energetic properties of single and double defects in CdTe semiconductor, without phase transformation. A systematic study of vacancies, Mn substituting Cd atoms in a supercell structure consisting of 16-atoms is presented. The changes of structural properties and lattice parameters due to the addition of Mn-atomic type defects in CdTe matrix are compared, and the number of vacancies is also determined from the total energy calculations.

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

2014 ◽  
Vol 900 ◽  
pp. 203-208 ◽  
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.

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

2016 ◽  
Vol 4 (42) ◽  
pp. 10082-10089 ◽  
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.

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

RSC Advances ◽  
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.

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

2016 ◽  
Vol 18 (21) ◽  
pp. 14317-14322 ◽  
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.

scholarly journals Electronic and optical properties of Janus ZrSSe by density functional theory

RSC Advances ◽  
2019 ◽  
Vol 9 (70) ◽  
pp. 41058-41065 ◽  
Author(s):  
Tuan V. Vu ◽  
Hien D. Tong ◽  
Duy Phu Tran ◽  
Nguyen T. T. Binh ◽  
Chuong V. Nguyen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic And Optical Properties

In the present work, we investigate systematically the electronic and optical properties of Janus ZrSSe using first-principles calculations.

Thermodynamic properties of ZnTe in zinc-blende and wurtzite phases

2016 ◽  
Vol 30 (21) ◽  
pp. 1650147 ◽  
Author(s):  
S. Ferahtia ◽  
S. Saib ◽  
N. Bouarissa
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Zinc Blende ◽  
The Density Functional Theory ◽  
Two Phases

The present study deals with first-principles calculations of the thermal properties of ZnTe in the two phases namely, zinc-blende and wurtzite. The calculations are mainly performed using the density functional theory with the local density approximation and response-function calculations. The full phonon dispersions throughout the Brillouin zone are presented. The temperature dependence of the lattice parameters, bulk modulus, entropy and heat capacity are examined and discussed. Our findings agree reasonably well with those available in the literature.

Study of Structural, Electronic and Optical Properties of Lanthanum Doped Perovskite PZT Using Density Functional Theory

2017 ◽  
Vol 864 ◽  
pp. 127-132 ◽  
Author(s):  
N.H. Hussin ◽  
Mohamad Fariz Mohamad Taib ◽  
Mohd Hazrie Samat ◽  
N. Jon ◽  
Oskar Hasdinor Hassan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Refractive Index ◽  
Optical Properties ◽  
Density Functional ◽  
Local Density ◽  
Ferroelectric Materials ◽  
Good Prediction ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties

Ferroelectric materials of lanthanum (La) doped PbZrTiO3 (PLZT) were investigated via first principles study. The structural, electronic and optical properties of PLZT in tetragonal structure (P4mm space group) were performed in the framework of density functional theory (DFT) with generalized gradient approximation (GGA) and local density approximation (LDA) methods. The calculated results of structural properties of PLZT were seen to be approximately close to the experimental data. The results of the electronic part were covered with the calculation of energy band gap and density of states (DOS). The highest valence band (VB) which lies at the Fermi level (EF) was dominated by the O 2p at F point. The conduction band (CB) of PLZT occurred at G point, which was primarily dominated by Ti 3d mixed at Pb and La p-state. Whereas the optical part was covered with the refractive index and absorption. The refractive index, n and the extinction coefficient, k were calculated with respect to photon energy. Those results obtained could be such a good prediction in studying parameters and properties of new materials.

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