Organic Cation Substitution in Hybrid Perovskite CH3NH3PbI3 with Hydroxylammonium (NH3OH+): A First-Principles Study

Markus Becker; Michael Wark

doi:10.1021/acs.jpcc.7b10359

Organic Cation Substitution in Hybrid Perovskite CH3NH3PbI3 with Hydroxylammonium (NH3OH+): A First-Principles Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b10359 ◽

2018 ◽

Vol 122 (6) ◽

pp. 3548-3557 ◽

Cited By ~ 7

Author(s):

Markus Becker ◽

Michael Wark

Keyword(s):

First Principles ◽

Organic Cation ◽

Cation Substitution ◽

First Principles Study ◽

Hybrid Perovskite

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First-principles study on the electric structure and ferroelectricity in epitaxial CsSnI3 films

RSC Advances ◽

10.1039/c7ra07735a ◽

2017 ◽

Vol 7 (65) ◽

pp. 41077-41083 ◽

Cited By ~ 12

Author(s):

Guang Song ◽

Benling Gao ◽

Guannan Li ◽

Jun Zhang

Keyword(s):

First Principles ◽

Inorganic Hybrid ◽

Energy Applications ◽

First Principles Study ◽

Epitaxial Strain ◽

Hybrid Perovskite ◽

Perovskite Material ◽

Electric Structure

Epitaxial strain can induce ferroelectricity and enhance the polarization in the inorganic hybrid perovskite material CsSnI3 for energy applications.

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First-Principles Study of Mixed Cation Methylammonium-Formamidinium Hybrid Perovskite

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb201801082 ◽

2019 ◽

Vol 35 (1) ◽

pp. 69-75 ◽

Cited By ~ 1

Author(s):

Fuzhen BI ◽

◽

Xiao ZHENG ◽

Chiyung YAM ◽

◽

...

Keyword(s):

First Principles ◽

First Principles Study ◽

Mixed Cation ◽

Hybrid Perovskite

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First principles study on organic cation A-site doping in CsPbI3 perovskite

Computational Materials Science ◽

10.1016/j.commatsci.2021.111090 ◽

2022 ◽

Vol 203 ◽

pp. 111090

Author(s):

Haoyan Zheng ◽

Pei Liang ◽

Alexander A. Levin ◽

Pavel N. Brunkov ◽

Wei Hu ◽

...

Keyword(s):

First Principles ◽

Organic Cation ◽

First Principles Study ◽

A Site

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FIRST-PRINCIPLES STUDY OF MAGNETISM AND HALF-METALLIC PROPERTIES OF THE D0 QUATERNARY HEUSLER ALLOYS BANYO (Y = K, RB AND CS)

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782012006x ◽

2020 ◽

Vol 111 (11-12(6)) ◽

pp. 819-819

Author(s):

S. BENATMANE ◽

S. CHERID

Keyword(s):

First Principles ◽

Heusler Alloys ◽

Half Metallic ◽

First Principles Study ◽

Quaternary Heusler Alloys

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INSIGHT INTO STRUCTURAL, ELECTRONIC, MAGNETIC AND ELASTIC PROPERTIES OF FULL-HEUSLER ALLOYS CO2YPB (Y = TI, V, FE AND MO): A ﬁRST-PRINCIPLES STUDY

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782017005x ◽

2020 ◽

Vol 112 (5-6(9)) ◽

pp. 312-312

Author(s):

A. ZITOUNI ◽

G. REMIL ◽

B. BOUADJEMI ◽

W. BENSTAALI ◽

T. LANTRI ◽

...

Keyword(s):

Elastic Properties ◽

First Principles ◽

Heusler Alloys ◽

First Principles Study ◽

Full Heusler ◽

Full Heusler Alloys ◽

Insight Into

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First-Principles Study of Mn-rich Ni-Mn-Ga Alloys: Effect of Disorder on Martensitic Transformation

Shape Memory Alloys ◽

10.21741/9781644900017-22 ◽

2018 ◽

Keyword(s):

Martensitic Transformation ◽

First Principles ◽

First Principles Study ◽

Effect Of Disorder

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Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03690k ◽

2020 ◽

Vol 22 (36) ◽

pp. 20914-20921 ◽

Cited By ~ 1

Author(s):

Rajmohan Muthaiah ◽

Jivtesh Garg

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

High Thermal Conductivity ◽

Biaxial Strain ◽

Length Scales ◽

First Principles Study ◽

Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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Adjustable electronic and optical properties of BlueP/MoS2 van der Waals heterostructure by external strain: a first-principles study

Nanotechnology ◽

10.1088/1361-6528/ab978b ◽

2020 ◽

Vol 31 (37) ◽

pp. 375706 ◽

Cited By ~ 1

Author(s):

Fei Yang ◽

Junnan Han ◽

Le Zhang ◽

Xianhong Tang ◽

Zhenguo Zhuo ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Van Der Waals ◽

Electronic And Optical Properties ◽

First Principles Study ◽

Van Der Waals Heterostructure ◽

External Strain

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Strain effect on electronic structure and thermoelectric properties of orthorhombic SnSe: A first principles study

AIP Advances ◽

10.1063/1.4936636 ◽

2015 ◽

Vol 5 (11) ◽

pp. 117147 ◽

Cited By ~ 22

Author(s):

Do Duc Cuong ◽

S. H. Rhim ◽

Joo-Hyong Lee ◽

Soon Cheol Hong

Keyword(s):

Electronic Structure ◽

Thermoelectric Properties ◽

First Principles ◽

Strain Effect ◽

First Principles Study

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External uniaxial compressive strain induced built-in electric field in bilayer two-dimensional As2S3 for photocatalytic water splitting: A first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2020.147701 ◽

2021 ◽

Vol 535 ◽

pp. 147701 ◽

Cited By ~ 1

Author(s):

Xuefei Liu ◽

Bing Lv ◽

Zhao Ding ◽

Zijiang Luo

Keyword(s):

Electric Field ◽

Water Splitting ◽

First Principles ◽

Compressive Strain ◽

Two Dimensional ◽

Photocatalytic Water Splitting ◽

First Principles Study

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