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

RSC Advances ◽  
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.

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.

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.

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

2018 ◽  
Vol 20 (3) ◽  
pp. 1431-1439 ◽  
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.

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

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.

Tuning the electronic and optical properties of phosphorene by transition-metal and nonmetallic atom co-doping

RSC Advances ◽  
2016 ◽  
Vol 6 (13) ◽  
pp. 10919-10929 ◽  
Author(s):  
Long-Juan Kong ◽  
Guang-Hua Liu ◽  
Yu-Jun Zhang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Co Doping ◽  
Co Doped

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.

Sign in / Sign up

Export Citation Format

Share Document