Effects of thermal disorder on the electronic structure of halide perovskites: insights from MD simulations
Literature Information
Marko Mladenović, Nenad Vukmirović
The effects of thermal disorder on the electronic properties of organic/inorganic halide perovskites were investigated using ab initio molecular dynamics simulations. It was generally found that band gap variations due to effects of thermal disorder are the largest in materials with the smallest lattice constant. The factors that may lead to departure from this trend include the degree of rotational and translational motion of the organic cation and the strength of its dipole. It was found that the contribution of the flexible organic part to the band gap variations is considerably smaller than the contribution of the inorganic part of the material. The results of our simulations indicate that band gap variations in halide perovskites fall within the range exhibited in inorganic semiconductors.
Related Literature
Heterocarbon nanosheets incorporating iron phthalocyanine for oxygen reduction reaction in both alkaline and acidic media
Koangyong Hyun, Gasidit Panomsuwan
DOI: 10.1039/C5CP07739G
Vibronic coupling in the excited-states of carotenoids
Takeshi Miki, Tiago Buckup, Marie S. Krause, June Southall, Richard J. Cogdell, Marcus Motzkus
DOI: 10.1039/C5CP07542D
Multi-probe relaxation dispersion measurements increase sensitivity to protein dynamics
R. Bryn Fenwick, David Oyen, Peter E. Wright
DOI: 10.1039/C5CP04670J
Designing graphene as a new frustrated Lewis pair catalyst for hydrogen activation by co-doping
Bo Li, TianFu Liu, Jian Song, Dang Sheng Su
DOI: 10.1039/C5CP07969A
Theoretical predictions of structures in dispersions containing charged colloidal particles and non-adsorbing polymers
Fei Xie, Martin Turesson, Clifford E. Woodward, Kitty van Gruijthuijsen, Anna Stradner, Jan Forsman
DOI: 10.1039/C5CP07814H
Molecular structure and vibrations of NTCDA monolayers on Ag(111) from density-functional theory and infrared absorption spectroscopy
Phil Rosenow
DOI: 10.1039/C5CP06619K
Electronic transport properties of ultra-thin Ni and Ni–C nanowires
Leining Zhang, Weikang Wu, Yi Zhou, Hongru Ren, Jichen Dong, Hui Li
DOI: 10.1039/C5CP07641B
Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory
Xiaojun Li, Pieterjan Claes, Marko Haertelt, Peter Lievens, Ewald Janssens
DOI: 10.1039/C5CP07298K
Plutonium and transplutonium element trioxides: molecular structures, chemical bonding, and isomers
DOI: 10.1039/C5CP02190A
Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2 polymorphs
Oriol Lamiel-García, Jin Yong Lee, Francesc Illas
DOI: 10.1039/C6CP00912C
You might also like
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
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.













![1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure 1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure](https://static.chemtradehub.com/structs/933/933989-32-3-51af.webp)
