First-principles calculations of defects in metal halide perovskites: A performance comparison of density functionals

Halide Perovskites ◽

A Performance

Role of Dispersive Interactions in Determining Structural Properties of Organic–Inorganic Halide Perovskites: Insights from First-Principles Calculations

The Journal of Physical Chemistry Letters ◽

10.1021/jz5012934 ◽

2014 ◽

Vol 5 (15) ◽

pp. 2728-2733 ◽

Cited By ~ 149

Author(s):

David A. Egger ◽

Leeor Kronik

Keyword(s):

Structural Properties ◽

First Principles ◽

Mechanical Properties of Formamidinium Halide Perovskites FABX3 (FA=CH(NH2)2; B=Pb, Sn; X=Br, I) by First-Principles Calculations*

Chinese Physics Letters ◽

10.1088/0256-307x/36/5/056201 ◽

2019 ◽

Vol 36 (5) ◽

pp. 056201 ◽

Cited By ~ 4

Author(s):

Lei Guo ◽

Gang Tang ◽

Jiawang Hong

Keyword(s):

Mechanical Properties ◽

First Principles ◽

Determining Atomic-Scale Structure and Composition of Organo-Lead Halide Perovskites by Combining High-Resolution X-ray Absorption Spectroscopy and First-Principles Calculations

ACS Energy Letters ◽

10.1021/acsenergylett.7b00182 ◽

2017 ◽

Vol 2 (5) ◽

pp. 1183-1189 ◽

Cited By ~ 11

Author(s):

Walter S. Drisdell ◽

Linn Leppert ◽

Carolin M. Sutter-Fella ◽

Yufeng Liang ◽

Yanbo Li ◽

...

Keyword(s):

High Resolution ◽

Absorption Spectroscopy ◽

First Principles ◽

Scale Structure ◽

Atomic Scale ◽

X Ray ◽

Halide Perovskites ◽

X Ray Absorption ◽

Lead Halide

Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction

Physical Review B ◽

10.1103/physrevb.94.045201 ◽

2016 ◽

Vol 94 (4) ◽

Cited By ~ 46

Author(s):

Jingrui Li ◽

Patrick Rinke

Keyword(s):

Atomic Structure ◽

First Principles ◽

Metal Halide ◽

Structure Of Metal ◽

Semiconductor behavior of halide perovskites AGeX3 (A = K, Rb and Cs; X = F, Cl and Br): first-principles calculations

Indian Journal of Physics ◽

10.1007/s12648-019-01480-0 ◽

2019 ◽

Vol 94 (4) ◽

pp. 455-467 ◽

Cited By ~ 5

Author(s):

Mohammed Houari ◽

Bouabdellah Bouadjemi ◽

Slimane Haid ◽

Mohamed Matougui ◽

Tayeb Lantri ◽

...

Keyword(s):

First Principles ◽

Semiconductor Behavior ◽

A first-principles prediction on the “healing effect” of graphene preventing carrier trapping near the surface of metal halide perovskites

Chemical Science ◽

10.1039/c7sc04837h ◽

2018 ◽

Vol 9 (13) ◽

pp. 3341-3353 ◽

Cited By ~ 9

Author(s):

W.-W. Wang ◽

J.-S. Dang ◽

R. Jono ◽

H. Segawa ◽

M. Sugimoto

Keyword(s):

First Principles ◽

Metal Halide ◽

Carrier Trapping ◽

Healing Effect ◽

We introduce a healing effect of graphene preventing carrier trapping by the defects near the surface of metal halide perovskites.

Structural, electronic and mechanical properties of formamidinium lead halide perovskites, [HC(NH2)2]PbX3 (X = I, Br) from first-principles calculations

Materials Today Proceedings ◽

10.1016/j.matpr.2020.09.831 ◽

2020 ◽

Author(s):

Rishikanta Mayengbam ◽

Julaiba Tahsina Mazumder ◽

S.K. Tripathy

Keyword(s):

Mechanical Properties ◽

First Principles ◽

Halide Perovskites ◽

Lead Halide

First-principles calculations of electronic, optical and transport properties of the inorganic metal halide perovskite CsBI2Br (B = Sn, Ge, Pb) compounds

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2020.105657 ◽

2021 ◽

Vol 126 ◽

pp. 105657

Author(s):

I. Hamideddine ◽

N. Tahiri ◽

O. El Bounagui ◽

H. Ez-Zahraouy

Keyword(s):

Transport Properties ◽

First Principles ◽

Metal Halide ◽

Metal Halide Perovskite ◽

Halide Perovskite

Nature of the band gap of halide perovskites ABX 3 ( A = CH 3 NH 3 , Cs; B = Sn, Pb; X = Cl, Br, I): First-principles calculations

Chinese Physics B ◽

10.1088/1674-1056/24/11/116302 ◽

2015 ◽

Vol 24 (11) ◽

pp. 116302 ◽

Cited By ~ 50

Author(s):

Ye Yuan ◽

Run Xu ◽

Hai-Tao Xu ◽

Feng Hong ◽

Fei Xu ◽

...

Keyword(s):

Band Gap ◽

First Principles ◽

Ethylammonium as an alternative cation for efficient perovskite solar cells from first-principles calculations

RSC Advances ◽

10.1039/c9ra00853e ◽

2019 ◽

Vol 9 (13) ◽

pp. 7356-7361 ◽

Cited By ~ 8

Author(s):

Diwen Liu ◽

Qiaohong Li ◽

Kechen Wu

Keyword(s):

Solar Cells ◽

First Principles ◽

Perovskite Solar Cells ◽

New Class ◽

Photovoltaic Materials ◽

Mixed Cation ◽

Halide Perovskites ◽

Lead Halide

Mixed-cation lead halide perovskites have emerged as a new class of promising photovoltaic materials for perovskite solar cells.