First-principles study of organic-inorganic hybrid framework compound Mn(C4H4O4)

2011 ◽  
Vol 84 (13) ◽  
Author(s):  
Sudipta Kanungo ◽  
T. Saha-Dasgupta
Keyword(s):  
First Principles ◽  
Inorganic Hybrid ◽  
First Principles Study ◽  
Hybrid Framework

First-principles study of the quasi-one-dimensional organic-inorganic hybrid perovskites (MV)AI3Cl2 ( MV=methylviologen ; A=Bi,Sb )

2021 ◽  
Vol 104 (7) ◽  
Author(s):  
Chao Wang ◽  
Yunlin Lei ◽  
Winnie Wong-Ng ◽  
Qiang Gu ◽  
Xingxing Wu ◽  
...  
Keyword(s):  
First Principles ◽  
Inorganic Hybrid ◽  
One Dimensional ◽  
First Principles Study

Electronic excitation induced hydrogen-bond adjustment and lattice control in organic–inorganic hybrid cubic perovskites: a fixed occupation molecular dynamics study

2017 ◽  
Vol 19 (38) ◽  
pp. 26164-26168 ◽  
Author(s):  
Mo-Ran Wang ◽  
Xiang-Yang Ren ◽  
Xian-Bin Li ◽  
Nian-Ke Chen ◽  
Hong-Bo Sun
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
First Principles ◽  
Electronic Excitation ◽  
Inorganic Hybrid ◽  
Cubic Symmetry ◽  
First Principles Study

Fixed occupation first-principles study reveals the effect of electronic excitation on lattice of cubic perovskite MAPbI3. With excitations, the hydrogen bonding between MA molecules and inorganic lattice is weakened and the cubic symmetry is recovered.

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

RSC Advances ◽  
2017 ◽  
Vol 7 (65) ◽  
pp. 41077-41083 ◽  
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.

Insight into lead-free organic-inorganic hybrid perovskites for photovoltaics and optoelectronics: A first-principles study

2018 ◽  
Vol 59 ◽  
pp. 99-106 ◽  
Author(s):  
Md Roknuzzaman ◽  
Kostya (Ken) Ostrikov ◽  
Kimal Chandula Wasalathilake ◽  
Cheng Yan ◽  
Hongxia Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Lead Free ◽  
Inorganic Hybrid ◽  
First Principles Study ◽  
Insight Into

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

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
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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