Electronic excitation induced hydrogen-bond adjustment and lattice control in organic–inorganic hybrid cubic perovskites: a fixed occupation molecular dynamics study
文献情報
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.
関連文献
Correlation of the molecular structure of host materials with lifetime and efficiency of blue phosphorescent organic light-emitting diodes
Ji Won Yang, Jun Yeob Lee
DOI: 10.1039/C5CP03469H
Oxygen–iron interaction in liquid lead–bismuth eutectic alloy
A. Aerts, S. Gavrilov, G. Manfredi, A. Marino, K. Rosseel, J. Lim
DOI: 10.1039/C6CP01561A
Fourier transform microwave spectroscopy of Ac-Ser-NH2: the role of side chain interactions in peptide folding
Carlos Cabezas, Martinus A. T. Robben, Anouk M. Rijs, Isabel Peña, J. L. Alonso
DOI: 10.1039/C5CP02654G
Re-examining the Chevrel phase Mo6S8 cathode for Mg intercalation from an electronic structure perspective
Florian Thöle, Liwen F. Wan, David Prendergast
DOI: 10.1039/C5CP03046C
Influence of halide precursor type and its composition on the electronic properties of vacuum deposited perovskite films
Hyuksang Kwon, Junhee Hahn
DOI: 10.1039/C5CP04207K
Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure
Wenwen Cui, Alfonso San-Miguel
DOI: 10.1039/C6CP03263J
Sign inversion of surface stress–charge response of bulk nanoporous nickel actuators with different surface states
Qingguo Bai, Conghui Si, Jie Zhang, Zhonghua Zhang
DOI: 10.1039/C6CP02535H
Surfactant free fabrication and improved charge carrier separation induced enhanced photocatalytic activity of {001} facet exposed unique octagonal BiOCl nanosheets
Zeeshan Haider, Jin You Zheng, Young Soo Kang
DOI: 10.1039/C6CP01740A
こちらもおすすめ
間溴苯甲酰腈の市場動向や研究トレンドはどうですか?
間 brom 苯甲酰腈は、合成化学や薬物化学において重要な Intermediate として使用されています。市場動向としては、その合成性と機能性により、研究開...
Methyl 2-amino-5-(trifluoromethyl)benzoateに適用される法規ガイドラインは何ですか?
CAS番号117324-58-0の塩酸メチル2アミノ-5-トリフルオロメチルベンゼートは、GHS分類により腐食性物質と判定されます。REACH規則では、製造、販...
3-ブロモ-1,3,4,5-四水化-2H-1-ベンザアゼピン-2-オンは安全ですか?
毒性があるため、適切な安全対策が必須です。皮膚や粘膜への刺激性が強く、吸入や誤飲により健康被害を引き起こす可能性があります。取扱時にはガスマスクや手袋、眼鏡を使...
三氟甲基ピリジン-2-甲アミン塩酸塩は安全ですか?
三氟甲基ピリジン-2-甲アミン塩酸塩は安全性に注意が必要です。毒性は低レベルですが、直接的接触や吸入は避けるべきです。適切な手袋や防塵マスクを着用し、密閉された...
1-エチル-4-(4-硝基フェニル)ピペリジンは安全ですか?
1-エチル-4-(4-硝基フェニル)ピペリジンは有毒であり、取扱には注意が必要です。保管や作業中に手袋を着用し、目や皮膚に接触しないように注意する必要があります...
1,1-ジメトキシプロパン-2-オンは安全ですか?
1,1-ジメトキシプロパン-2-オンは一般的に低毒性ですが、皮膚や目への刺激性があるため、取扱いには注意が必要です。蒸気や液体の吸入には有害な可能性があり、適切...
コバルト(II) 3,3'-{[(1S,2S)-1,2-ジメチルフENCYCLICALE-1,2-エチエンジイル]ビス[ニトロリルメチルイリデン]}ビス[4-オキソ-2-ペンテン-2-olate]について「に適用される法規ガイドラインは何ですか?
この化合物はCAS番号259259-80-8に対応しています。GHS分類では、毒性、燃焼性、反応性、炎症性を考慮に入れ、適切な危険性分類が行われます。REACH...
「カーバミル酸, N-[8-[[2-[[2-(2,6-ジオキソ-3-ピペリジニル)-2,3-ジオキソ-1,3-ジヒドロ-1H-イソイソインドール-4-イルオキシ]アセチル]アミノ]オクチル]-1,1-ジメチレチルエステル」はどのように保存すればよいですか?
この化合物は、冷却庫で-20℃の温度、乾燥した容器に保管し、直日光から保護する必要があります。湿度の高い環境や高温は避けてください。
掲載誌
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.













![(3R)-3-(3-Fluorophenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid structure (3R)-3-(3-Fluorophenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid structure](https://static.chemtradehub.com/structs/500/500789-04-8-20dd.webp)
