Electronic excitation induced hydrogen-bond adjustment and lattice control in organic–inorganic hybrid cubic perovskites: a fixed occupation molecular dynamics study
Literature Information
Mo-Ran Wang, Xiang-Yang Ren, Nian-Ke Chen, Hong-Bo Sun
The organic–inorganic hybrid perovskite has become a new type of semiconductor for low cost and highly efficient solar cells. However, the mechanism of interactions between the organic cation and the inorganic framework is still not completely clear under optical electronic excitation. In this work, we employ first-principles molecular dynamics with electronic excitation effects to prove that the hydrogen-bond interaction between the molecular cation and the inorganic lattice can be readily adjusted by several-percentage-valence-electron excitations in cubic CH3NH3PbI3. While the hydrogen-bond interaction causes serious lattice distortions, the electronic excitation can recover the lattice symmetry largely by weakening hydrogen bonding. The study offers atomic dynamics to understand the excitation process in the organic–inorganic hybrid perovskite semiconductor.
Recommended Journals

Russian Journal of Organic Chemistry

Current Opinion in Colloid & Interface Science

Organic Process Research & Development

Chemistry Education Research and Practice

Russian Journal of Bioorganic Chemistry

Russian Journal of General Chemistry

Russian Chemical Bulletin

Nature Medicine

Saudi Pharmaceutical Journal

Russian Journal of Applied Chemistry
Related Literature
A novel combined chemical kinetic and trapping method for probing the relationships between chemical reactivity and interfacial H2O, Br− and H+ ion molarities in CTAB/C12E6 mixed micelles
Laurence S. Romsted, Yongliang Zhang, Xiang Gao, Qing Gu, Changyao Liu
DOI: 10.1039/C7CP03413J
First-principles investigation of H2S adsorption and dissociation on titanium carbide surfaces
Shiyan Wang, Xilin Zhang, Yanxing Zhang, Jianjun Mao
DOI: 10.1039/C7CP05756C
Effects of TiCl4 treatment on the structural and electrochemical properties of a porous TiO2 layer in CH3NH3PbI3 perovskite solar cells
Hasyiya Karimah Adli, Takashi Harada, Shuji Nakanishi, Shigeru Ikeda
DOI: 10.1039/C7CP04132B
DNA protection by ectoine from ionizing radiation: molecular mechanisms
Maria-Astrid Schröter, Hans-Jörg Kunte, Tihomir Solomun
DOI: 10.1039/C7CP02860A
Theoretical study on the reaction mechanism of hydrogenation of furfural to furfuryl alcohol on Lewis acidic BEA zeolites: effects of defect structure and tetravalent metals substitution
Piti Treesukul, Jakkapan Sirijaraensre, Jumras Limtrakul
DOI: 10.1039/C7CP04229A
Properties of kinetic transition networks for atomic clusters and glassy solids
John W. R. Morgan, Dhagash Mehta, David J. Wales
DOI: 10.1039/C7CP03346J
Light-induced piston nanoengines: ultrafast shuttling of a styryl dye inside cucurbit[7]uril
Ekaterina Y. Chernikova, Yuri V. Fedorov, Olga A. Fedorova, François Maurel, Gediminas Jonusauskas
DOI: 10.1039/C7CP04283C
Unveiling universal trends for the energy level alignment in organic/oxide interfaces
José I. Martínez, Fernando Flores, José Ortega, Sylvie Rangan, Charles M. Ruggieri, Robert A. Bartynski
DOI: 10.1039/C7CP03853D
Surface cleaning of artworks: structure and dynamics of nanostructured fluids confined in polymeric hydrogel networks
Rosangela Mastrangelo, Costanza Montis, Nicole Bonelli, Paolo Tempesti, Piero Baglioni
DOI: 10.1039/C7CP02662E
You might also like
What is 3-Fluoro-2-methylbenzylamine (CAS: 771573-36-5)?
3-Fluoro-2-methylbenzylamine is an organic compound with the CAS number 771573-3...
Is Tert-butyl 2-(oxetan-3-ylidene)acetate (CAS: 1207175-03-8) safe?
Tert-butyl 2-(oxetan-3-ylidene)acetate is considered safe for its intended uses ...
What precautions should be taken when handling 4-Acetyl-2-fluorobenzonitrile (CAS: 214760-18-6)?
Proper personal protective equipment (PPE) such as gloves, goggles, and a lab co...
How is 2-Ethyl-4-methyl-1,3-thiazole (CAS: 15679-12-6) typically synthesized?
2-Ethyl-4-methyl-1,3-thiazole is commonly synthesized via the reaction of thiour...
How should 5',5''-([2,2'-Bithiophene]-5,5'-diyl)bis(([1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid)) (CAS: 1227780-71-3) be stored?
This compound should be stored in a cool, dry place away from direct sunlight an...
What regulatory guidelines apply to L-Lysine Acetate Salt (CAS: 52315-92-1)?
L-Lysine Acetate Salt (CAS: 52315-92-1) is subject to various regulatory guideli...
Is 6-Fluoro-3-hydroxy-2-pyrazinecarboxamide (CAS: 259793-96-9) safe?
6-Fluoro-3-hydroxy-2-pyrazinecarboxamide (CAS: 259793-96-9) is generally conside...
What are the physical and chemical properties of 1,1'-Sulfonylbis(1H-imidazole) (CAS: 7189-69-7)?
1,1'-Sulfonylbis(1H-imidazole) is a crystalline solid with a molecular weight of...
What industries use 4-methyl-7-nitro-1H-indole-3-carbonitrile (CAS: 289483-82-5)?
4-Methyl-7-nitro-1H-indole-3-carbonitrile (CAS: 289483-82-5) is primarily used i...
How should waste containing 5-Bromo-3-indolyl-beta-galactoside (CAS: 97753-82-7) be handled?
Waste containing 5-Bromo-3-indolyl-beta-galactoside (CAS: 97753-82-7) should be ...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.


![5-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridazin-3-amine structure 5-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridazin-3-amine structure](https://static.chemtradehub.com/structs/865/865362-74-9-0091.webp)

