scholarly journals First-principles study on material properties and stability of inorganic halide perovskite solid solutions CsPb(I1−xBrx)3

2020 ◽  
Vol 4 (4) ◽  
Author(s):  
Chol-Jun Yu ◽  
Un-Hyok Ko ◽  
Suk-Gyong Hwang ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
...  
Keyword(s):  
Solid Solutions ◽  
Material Properties ◽  
First Principles ◽  
First Principles Study ◽  
Halide Perovskite

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.

scholarly journals Ab initio study of optical and bulk properties of cesium lead halide perovskite solid solutions

2019 ◽  
Vol 33 (31) ◽  
pp. 1950386
Author(s):  
Vladimir Saleev ◽  
Alexandra Shipilova
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
Disordered Systems ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Bulk Properties ◽  
The Density Functional Theory ◽  
Halide Perovskite ◽  
Lead Halide

The first-principles calculations of band gaps and bulk moduli of cesium lead halide perovskite solid solutions, [Formula: see text] and [Formula: see text], are performed at the level of general gradient approximation of the density functional theory. We use supercell approach for computational modeling of disordered systems, which gives a description of the properties of the structure baasing on the average over a set of multiple configurations, namely distributions of different species over a given set of atomic positions. The calculations were performed with the CRYSTAL14 program package. The dependence of the band gap and bulk modulus on the content [Formula: see text] are investigated over the whole range [Formula: see text].

scholarly journals First-principles study of (Ba,Ca)TiO3 and Ba(Ti,Zr)O3 solid solutions

2018 ◽  
Vol 97 (17) ◽  
Author(s):  
Danila Amoroso ◽  
Andrés Cano ◽  
Philippe Ghosez
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
First Principles Study

First-principles study of structural properties and morphotropic phase boundaries of Ag1-xKxNbO3 solid solutions

2018 ◽  
Vol 535 (1) ◽  
pp. 161-170
Author(s):  
Sittichain Pramchu ◽  
Atchara Punya Jaroenjittichai ◽  
Yongyut Laosiritaworn
Keyword(s):  
Structural Properties ◽  
Solid Solutions ◽  
First Principles ◽  
Phase Boundaries ◽  
First Principles Study

scholarly journals First-principles study of thermoelectric properties of Mg2Si–Mg2Pb semiconductor materials

RSC Advances ◽  
2018 ◽  
Vol 8 (31) ◽  
pp. 17168-17175 ◽  
Author(s):  
Tao Fan ◽  
Congwei Xie ◽  
Shiyao Wang ◽  
Artem R. Oganov ◽  
Laifei Cheng
Keyword(s):  
Thermoelectric Properties ◽  
Solid Solutions ◽  
First Principles ◽  
Figure Of Merit ◽  
Semiconductor Materials ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure ◽  
First Principles Study

Thermoelectric figure of merit of Mg2Si1−xPbx solid solutions as a function of temperature.

Synthesis and first-principles study of structural, electronic and optical properties of tetragonal hybrid halobismuthathes [Py2(XK)]2[Bi2Br10−xIx]

2021 ◽  
Author(s):  
Vitalii Yu. Kotov ◽  
Pert A. Buikin ◽  
Andrey B. Ilyukhin ◽  
Alexander A. Korlyukov ◽  
Pavel V. Dorovatovskii
Keyword(s):  
Optical Properties ◽  
Solid Solutions ◽  
First Principles ◽  
Electronic And Optical Properties ◽  
First Principles Study

Tuning the optical properties of solid solutions by variation of the halogen composition.

Optical Absorption and Band Gap Reduction in (Fe1–xCrx)2O3 Solid Solutions: A First-Principles Study

2013 ◽  
Vol 117 (48) ◽  
pp. 25504-25512 ◽  
Author(s):  
Yong Wang ◽  
Kenneth Lopata ◽  
Scott A. Chambers ◽  
Niranjan Govind ◽  
Peter V. Sushko
Keyword(s):  
Optical Absorption ◽  
Band Gap ◽  
Solid Solutions ◽  
First Principles ◽  
First Principles Study

A first-principles study on the chemical stability of inorganic perovskite solid solutions Cs1−xRbxPbI3 at finite temperature and pressure

2018 ◽  
Vol 6 (37) ◽  
pp. 17994-18002 ◽  
Author(s):  
Un-Gi Jong ◽  
Chol-Jun Yu ◽  
Yun-Hyok Kye ◽  
Yun-Sim Kim ◽  
Chol-Ho Kim ◽  
...  
Keyword(s):  
Solar Cells ◽  
Solid Solutions ◽  
Chemical Stability ◽  
First Principles ◽  
Finite Temperature ◽  
Perovskite Solar Cells ◽  
Significant Research ◽  
Absorbing Material ◽  
Halide Perovskite ◽  
Temperature And Pressure

The inorganic halide perovskite Cs(Rb)PbI3 has attracted significant research interest for its application as a light-absorbing material in perovskite solar cells (PSCs).

Sign in / Sign up

Export Citation Format

Share Document