Enhanced moisture stability of cesium lead iodide perovskite solar cells – a first-principles molecular dynamics study

2020 ◽  
Vol 22 (10) ◽  
pp. 5693-5701 ◽  
Author(s):  
Dhana Lakshmi Busipalli ◽  
Kuan-Yu Lin ◽  
Santhanamoorthi Nachimuthu ◽  
Jyh-Chiang Jiang
Keyword(s):  
Molecular Dynamics ◽  
Solar Cells ◽  
Electronic Properties ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
Water Molecules ◽  
Lead Iodide ◽  
Structural And Electronic Properties ◽  
Moisture Stability ◽  
First Principles Molecular Dynamics

An understanding of the interaction of water with perovskite is crucial in improving stability. In this study, the structural and electronic properties of γ-CsPbI3(220) perovskite surface upon the water molecules adsorption are presented.

Interfacial electronic features in methyl-ammonium lead iodide and p-type oxide heterostructures: new insights for inverted perovskite solar cells

2020 ◽  
Vol 22 (48) ◽  
pp. 28401-28413
Author(s):  
Adriana Pecoraro ◽  
Antonella De Maria ◽  
Paola Delli Veneri ◽  
Michele Pavone ◽  
Ana B. Muñoz-García
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Electronic Structures ◽  
Perovskite Solar Cells ◽  
Lead Iodide ◽  
Oxide Heterostructures ◽  
P Type

First-principles simulations unveil the interface electronic structures of MAPI/NiO and MAPI/CuGaO2 heterojunctions in inverted perovskite solar cells.

scholarly journals Distinctive behavior and two-dimensional vibrational dynamics of water molecules inside glycine solvation shell

RSC Advances ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 6658-6670 ◽  
Author(s):  
Aritri Biswas ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Infrared Spectra ◽  
First Principles ◽  
Solvation Shell ◽  
Water Molecules ◽  
Two Dimensional ◽  
Vibrational Dynamics ◽  
Structure Dynamics ◽  
First Principles Molecular Dynamics

We present a first principles molecular dynamics study of a deuterated aqueous solution of a single glycine moiety to explore the structure, dynamics, and two-dimensional infrared spectra of water molecules found in the solvation shell of glycine.

Enhanced thermal and moisture stability via dual additives approach in methylammonium lead iodide based planar perovskite solar cells

Solar Energy ◽  
2021 ◽  
Vol 225 ◽  
pp. 200-210
Author(s):  
Rahul Ranjan ◽  
Sudhir Ranjan ◽  
Monali Monalisa ◽  
Kanwar Singh Nalwa ◽  
Anand Singh ◽  
...  
Keyword(s):  
Solar Cells ◽  
Perovskite Solar Cells ◽  
Lead Iodide ◽  
Moisture Stability ◽  
Methylammonium Lead Iodide

Conformation-induced vibrational spectral dynamics of hydrogen peroxide and vicinal water molecules

2021 ◽  
Vol 23 (11) ◽  
pp. 6665-6676
Author(s):  
Aritri Biswas ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Peroxide ◽  
First Principles ◽  
Spectral Response ◽  
Water Molecules ◽  
Site Specific ◽  
Spectral Dynamics ◽  
Structural Alterations ◽  
First Principles Molecular Dynamics

We studied the conformation-induced spectral response of water molecules due to site-specific structural alterations of solvated hydrogen peroxide (H2O2) employing DFT-based first principles molecular dynamics (FPMD) simulations.

Ferroelectric domains in methylammonium lead iodide perovskite solar cells

2018 ◽  
Author(s):  
Holger Röhm ◽  
Tobias Leonhard ◽  
Michael J. Hoffmann ◽  
Alexander Colsmann
Keyword(s):  
Solar Cells ◽  
Perovskite Solar Cells ◽  
Lead Iodide ◽  
Ferroelectric Domains ◽  
Methylammonium Lead Iodide

Fundamental Efficiency Limit of Lead Iodide Perovskite Solar Cells

2018 ◽  
Author(s):  
Luis Pazos-Outon ◽  
T. Patrick Xiao ◽  
Eli Yablonovitch
Keyword(s):  
Solar Cells ◽  
Perovskite Solar Cells ◽  
Lead Iodide
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