Electronic and optical properties of mixed Sn–Pb organohalide perovskites: a first principles investigation

2015 ◽  
Vol 3 (17) ◽  
pp. 9208-9215 ◽  
Author(s):  
Edoardo Mosconi ◽  
Paolo Umari ◽  
Filippo De Angelis
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Energy Levels ◽  
Hole Transport ◽  
Band Gaps ◽  
Electron Hole ◽  
Electronic And Optical Properties

We investigate MASnxPb(1−x)I3 perovskites by first-principles simulations, finding monotonic variation of energy levels and band-gaps, and demonstrating balanced electron/hole transport.

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.

scholarly journals First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications

Materials ◽  
2020 ◽  
Vol 13 (4) ◽  
pp. 978
Author(s):  
Henry Igwebuike Eya ◽  
Esidor Ntsoenzok ◽  
Nelson Y. Dzade
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Visible Region ◽  
Charge Carriers ◽  
Band Gaps ◽  
Strong Light ◽  
Electronic And Optical Properties ◽  
Optical Absorbance ◽  
Effective Masses

Transition metal perovskite chalcogenides are attractive solar absorber materials for renewable energy applications. Herein, we present the first–principles screened hybrid density functional theory analyses of the structural, elastic, electronic and optical properties of the two structure modifications of strontium zirconium sulfide (needle–like α–SrZrS3 and distorted β–SrZrS3 phases). Through the analysis of the predicted electronic structures, we show that both α– and β–SrZrS3 materials are direct band gaps absorbers, with calculated band gaps of 1.38, and 1.95 eV, respectively, in close agreement with estimates from diffuse–reflectance measurements. A strong light absorption in the visible region is predicted for the α– and β–SrZrS3, as reflected in their high optical absorbance (in the order of 105 cm−1), with the β–SrZrS3 phase showing stronger absorption than the α–SrZrS3 phase. We also report the first theoretical prediction of effective masses of photo-generated charge carriers in α– and β–SrZrS3 materials. Predicted small effective masses of holes and electrons at the valence, and conduction bands, respectively, point to high mobility (high conductivity) and low recombination rate of photo-generated charge carriers in α– and β–SrZrS3 materials, which are necessary for efficient photovoltaic conversion.

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

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

FIRST-PRINCIPLES STUDY OF ELECTRONIC AND OPTICAL PROPERTIES OF Mn-DOPED 3C-SiC FILMS

2014 ◽  
Vol 21 (01) ◽  
pp. 1450002 ◽  
Author(s):  
NAICHAO CHEN ◽  
JIANGXIN REN ◽  
QUNZHI ZHU ◽  
PING HE
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Energy Levels ◽  
Low Frequency ◽  
Infrared Region ◽  
First Principles Calculation ◽  
Electronic And Optical Properties ◽  
The Difference ◽  
Mn Doped ◽  
Sic Films

The electronic and optical properties of Mn -doped 3 C - SiC films are investigated by the first-principles calculation. The structure of Mn -doped 3 C - SiC is modeled by substituting Mn atom for C or Si atom in 3 C - SiC lattice. The results suggest that Mn - C and Mn - Si bonds can exist in the Mn -doped 3 C - SiC . Mn location in 3 C - SiC lattice significantly affects the crystal structure of Mn -doped 3 C - SiC , and the Mn atom substitution for C or Si sites of 3 C - SiC lattice can induce to the difference of indirect or direct band structure. The calculated results also show that some new impurity energy levels occur in the band gap of Mn -doped 3 C - SiC , and the imaginary part of dielectric function of Mn -doped 3 C - SiC shifts toward the infrared region in comparison with the primitive 3 C - SiC . The adsorption spectrum of Mn -doping 3 C - SiC , due to the transition of electrons between Mn 3d states, presents some new prominent peaks at low frequency. These results can further confirm Mn -doped 3 C - SiC to act as a potential material for optical applications.

A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

2021 ◽  
Vol 23 (6) ◽  
pp. 3963-3973
Author(s):  
Jianxun Song ◽  
Hua Zheng ◽  
Minxia Liu ◽  
Geng Zhang ◽  
Dongxiong Ling ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.

scholarly journals The electronic and optical properties of Au decorated(1 01¯4) dolomite surface: A first principles calculations

2021 ◽  
Vol 21 ◽  
pp. 103827
Author(s):  
Jianrong Wang ◽  
Weibin Zhang ◽  
Qingfeng Wu ◽  
Shufang Gao ◽  
Yuanyuan Jin ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

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