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

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

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

Electronic and optical properties of Janus ZrSSe by density functional theory

RSC Advances ◽

10.1039/c9ra08605f ◽

2019 ◽

Vol 9 (70) ◽

pp. 41058-41065 ◽

Cited By ~ 15

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.

Download Full-text

Cs ADSORPTION ON GaAS(001) As-RICH β2 (2×4) AND Ga-RICH (4×2) RECONSTRUCTION PHASES: A FIRST-PRINCIPLES RESEARCH

Surface Review and Letters ◽

10.1142/s0218625x21500074 ◽

2020 ◽

pp. 2150007

Author(s):

XIAOHUA YU ◽

HUIXIA SUN ◽

GUIRONG SHAO

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Dipole Moment ◽

Plane Wave ◽

First Principles ◽

Density Functional ◽

Density Of State ◽

Functional Theory ◽

Text Reconstruction ◽

The Stability

Using plane-wave ultrasoft pseudopotential method based on first-principles density functional theory (DFT), the adsorption of Cs atom on As-rich GaAs(001)[Formula: see text]([Formula: see text]) reconstruction phase and Ga-rich GaAs(001)([Formula: see text]) reconstruction phase are investigated. The adsorption energy, work function, dipole moment, ionicity, band structure and density of state (DOS) of Cs adsorbed GaAs [Formula: see text]([Formula: see text]) and ([Formula: see text]) models are calculated. The stability and electronic structure of Cs adsorbed GaAs [Formula: see text]([Formula: see text]) and ([Formula: see text]) models are compared. Result shows that [Formula: see text]([Formula: see text]) phase is stable than the ([Formula: see text]) phase and after that Cs adsorption [Formula: see text]([Formula: see text]) phase is more beneficial for photoemission.

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

First principles study of structural, electronic and optical properties of orthorhombic phase Ni-doped Bi2Se3 using density functional theory

Computational Condensed Matter ◽

10.1016/j.cocom.2020.e00510 ◽

2020 ◽

Vol 25 ◽

pp. e00510

Author(s):

M.Z. Mohyedin ◽

N.A. Malik ◽

M.F.M. Taib ◽

M. Mustaffa ◽

O.H. Hassan ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

First Principles ◽

Density Functional ◽

Orthorhombic Phase ◽

Functional Theory ◽

Electronic And Optical Properties ◽

First Principles Study

Download Full-text

Electronic and optical properties of orthorhombic (CH3NH3)BX3 (B = Sn, Pb; X = F, Cl, Br, I) perovskites: a first-principles investigation

RSC Advances ◽

10.1039/d1ra01586a ◽

2021 ◽

Vol 11 (36) ◽

pp. 22264-22272

Author(s):

Sean Nations ◽

Ting Jia ◽

Shengnian Wang ◽

Yuhua Duan

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Electronic And Optical Properties

The electronic and optical properties of orthorhombic (CH3NH3)BX3 (B = Sn, Pb; X = F, Cl, Br, I) were investigated by first-principles density functional theory.

Download Full-text

Influence of chalcogen composition on the structural transition and on the electronic and optical properties of the monolayer titanium trichalcogenide ordered alloys

Physical Chemistry Chemical Physics ◽

10.1039/c7cp06750j ◽

2018 ◽

Vol 20 (3) ◽

pp. 1431-1439 ◽

Cited By ~ 4

Author(s):

F. Ersan ◽

H. D. Ozaydin ◽

E. Aktürk

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

First Principles ◽

Density Functional ◽

Structural Transition ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Spin Polarized ◽

Ordered Alloys

Based on first-principles spin-polarized density functional theory, we investigate the effects of chalcogen composition on the structural, electronic, and optical properties of monolayer (where X and X′ = S, Se, Te) ordered alloys with values of x of 0, 0.167, 0.333, 0.500, 0.667, 0.833, and 1.

Download Full-text

Structural, Electronic and Optical Properties of Nd-Doped Anatase TiO2 for Dye-Sensitized Solar Cells from Density Functional Theory

Materials Science Forum ◽

10.4028/www.scientific.net/msf.846.726 ◽

2016 ◽

Vol 846 ◽

pp. 726-733

Author(s):

Mohd Hazrie Samat ◽

N.H. Hussin ◽

Mohamad Fariz Mohamad Taib ◽

M.K. Yaakob ◽

Noor Syafiqah Samsi ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Band Gap ◽

First Principles ◽

Density Functional ◽

Dye Sensitized Solar Cells ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Dye Sensitized ◽

Sensitized Solar Cells

The structural, electronic and optical properties of pure and neodymium (Nd) doped anatase titanium dioxide (TiO2)are investigated via first-principles calculations within density functional theory (DFT) approach. The band gap reduces to ~0.398 eV when Ti4+ is substituted with Nd3+ in TiO2 crystal structure. The presence of Nd 4f states in the conduction band of TiO2 clarifies the reducing of the band gap. The dielectric constant and refractive index of Nd-doped TiO2 increase compare to pure TiO2. Nd-doped TiO2 able to enhance light absorption to longer wavelength spectrum. The first-principles results obtained satisfy the criteria for Nd-doped TiO2 to become feasible photoanode material in dye-sensitized solar cell (DSSC) device.

Download Full-text