A-Site Effect on the Oxidation Process of Sn-Halide Perovskite: First-Principles Calculations

2021 ◽  
pp. 9691-9696
Author(s):  
Eun Ho Kim ◽  
June Ho Lee ◽  
Seong Hun Kim ◽  
Jun Hyeong Gu ◽  
Donghwa Lee
Keyword(s):  
First Principles ◽  
Oxidation Process ◽  
Site Effect ◽  
First Principles Calculations ◽  
Halide Perovskite ◽  
A Site

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].

Halide perovskite materials for solar cells: a theoretical review

2015 ◽  
Vol 3 (17) ◽  
pp. 8926-8942 ◽  
Author(s):  
Wan-Jian Yin ◽  
Ji-Hui Yang ◽  
Joongoo Kang ◽  
Yanfa Yan ◽  
Su-Huai Wei
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
Perovskite Materials ◽  
Halide Perovskite

First-principles calculations help to understand the fundamental mechanisms of the emerging perovskite solar cells and guide further developments.

scholarly journals First-principles calculations of oxygen interstitials in corundum: a site symmetry approach

2017 ◽  
Vol 19 (37) ◽  
pp. 25245-25251 ◽  
Author(s):  
Robert A. Evarestov ◽  
Alexander Platonenko ◽  
Denis Gryaznov ◽  
Yuri F. Zhukovskii ◽  
Eugene A. Kotomin
Keyword(s):  
First Principles ◽  
Symmetry Analysis ◽  
Crystalline Lattice ◽  
Site Symmetry ◽  
First Principles Calculations ◽  
Symmetry Approach ◽  
Spatial Configurations ◽  
A Site

Site symmetry analysis allows one to define four possible spatial configurations for inserting O atoms into the α-Al2O3 crystalline lattice.

Magnetic domain-wall induced ferroelectric polarization in rare-earth orthoferrites AFeO3 (A = Lu, Y, Gd): first-principles calculations

2019 ◽  
Vol 7 (32) ◽  
pp. 10059-10065 ◽  
Author(s):  
Wenxuan Wang ◽  
Wei Sun ◽  
Guangbiao Zhang ◽  
Zhenxiang Cheng ◽  
Yuanxu Wang
Keyword(s):  
Rare Earth ◽  
First Principles ◽  
Ionic Radius ◽  
Domain Walls ◽  
Magnetic Domain ◽  
Ferroelectric Polarization ◽  
First Principles Calculations ◽  
Magnetic Domain Wall ◽  
Magnetic Domain Walls ◽  
A Site

The spin-induced ferroelectric polarization at magnetic domain walls is dependent on the A-site ionic radius of AFeO3.

scholarly journals Mn ions' site and valence in PbTiO3 based on the native vacancy defects

2021 ◽  
Vol 24 (2) ◽  
pp. 23705
Author(s):  
H. Xin ◽  
Q. Pang ◽  
D. L. Gao ◽  
L. Li ◽  
P. Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Formation Energy ◽  
Lattice Distortion ◽  
First Principles Calculations ◽  
Equilibrium Conditions ◽  
Vacancy Defects ◽  
Domain Movement ◽  
Ion Substitution ◽  
A Site ◽  
Mn Doped

Mn ions' doping site and valence were studied in PbTiO3 (PT) with the native vacancy defects by the first-principles calculations. Firstly, the native vacancy defects of Pb, O and Ti in PT were investigated and it was found that Pb vacancy is preferred to others. And then the growth of Mn doped PT should be preferred to Mn ion substituting for an A-site Pb ion with +3 valence when Pb is deficient under equilibrium conditions driven solely by minimization of the formation energy, and this could result in a larger lattice distortion of PT. In addition, when Mn enters the Pb site, the electronegativity of O becomes weaker which makes the domain movement easier in PT to improve the performance of PT, while Mn ion substitution for a B-site Ti ion is the opposite.

Theoretical investigations on crystal crosslinking in perovskite solar cells

2018 ◽  
Vol 6 (2) ◽  
pp. 234-241 ◽  
Author(s):  
Lei Zhang ◽  
Lei Xu ◽  
Fengxi Yu ◽  
Jingfa Li
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
Theoretical Investigations ◽  
Perovskite Crystal ◽  
Halide Perovskite ◽  
Crosslinking Agents

The mechanisms of halide perovskite crystal crosslinking via molecular crosslinking agents are proposed using first principles calculations.

CHEMISORPTIONS OF ATOMIC OXYGEN AND ITS REPLACEMENT BY HYDROGEN ON THE DIAMOND (100) SURFACE STUDIED BY FIRST PRINCIPLES

2006 ◽  
Vol 13 (01) ◽  
pp. 45-49 ◽  
Author(s):  
Z. G. WANG ◽  
X. T. ZU ◽  
J. L. NIE ◽  
H. Y. XIAO
Keyword(s):  
Oxygen Atom ◽  
First Principles ◽  
Atomic Oxygen ◽  
Oxidation Process ◽  
Bridge Structure ◽  
First Principles Calculations ◽  
Initial Oxidation ◽  
Oxidized Diamond

The initial oxidation process of a clean diamond (100) surface was studied by first-principles calculations. The O -bridge with C–O–C bond chemisorption, O -on-dimer chemisorption with epoxy structure, and O -on-top chemisorption with C=O bond structure are found to be stable on the diamond (100) surfaces. The epoxy structure is more stable than the O -bridge structure. The calculation also shows that the oxygen atom can be replaced by hydrogen in the oxidized diamond (100) surface.

Temperature-Driven Phase Transition and Transition Dipole Moment of Two-Dimensional (BA)2CsPb2Br7 Perovskite

2021 ◽  
Author(s):  
Jia Lin ◽  
Yajing Wang ◽  
Qilin Song ◽  
Wenjing Hu ◽  
Dan Wang ◽  
...  
Keyword(s):  
Phase Transition ◽  
Dipole Moment ◽  
First Principles ◽  
Transition Dipole Moment ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Transition Dipole ◽  
Temperature Range ◽  
Halide Perovskite

The structures of hybrid two-dimensional (2D) Ruddlesden-Popper (RP) phase layered halide perovskite (BA)2CsPb2Br7 in the temperature range of 100 to 450 K were constructed and systematically investigated by first-principles calculations....

Unveiling the effects of A-site substitutions on the oxygen ion migration in A2−xA′xNiO4+δ by first principles calculations

2018 ◽  
Vol 20 (33) ◽  
pp. 21685-21692 ◽  
Author(s):  
Zhihong Du ◽  
Zijia Zhang ◽  
Anna Niemczyk ◽  
Anna Olszewska ◽  
Ning Chen ◽  
...  
Keyword(s):  
First Principles ◽  
Interstitial Oxygen ◽  
First Principles Calculations ◽  
Migration Energy ◽  
Ion Migration ◽  
Oxygen Ion ◽  
Oxygen Formation ◽  
Oxygen Ion Migration ◽  
And Migration ◽  
A Site

First principles calculations unveil the effects of A-site substitutions on the interstitial oxygen formation and migration energy in A2−xA′xNiO4+δ.

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