On the adsorption mechanism of caffeine on MAPbI3 perovskite surfaces: a combined UMC-DFT study
文献情報
Raphael M. Tromer, Ramiro M. dos Santos
Recently, it was experimentally shown that the performance and thermal stability of the perovskite MAPbI3 were improved upon the adsorption of a molecular layer of caffeine. In this work, we used a hybrid methodology that combines uncoupled monte carlo (UMC) and density functional theory (DFT) simulations to carry out a detailed and comprehensive study of the adsorption mechanism of a caffeine molecule on the surface of MAPbI3. Our results showed that the adsorption distance and energy of a caffeine molecule on the MAPbI3 surface are 2.0 Å and −0.3 eV, respectively. The caffeine/MAPbI3 complex presents a direct bandgap of 2.38 eV with two flat intragap bands distanced 1.15 and 2.18 eV from the top of valence bands. Although the energy band levels are not significantly shifted by the presence of caffeine, the interaction MAPbI3/perovskite is enough to affect the bands’ dispersion, particularly the conduction bands.
関連文献
A novel asymmetric route to succinimides and derived compounds: synthesis of the lignan lactone (+)-hinokinin
D. Jonathan Bennett, Paula L. Pickering, Nigel S. Simpkins
DOI: 10.1039/B403193H
New building blocks for the assembly of sequence selective molecular zippers
Chistopher A. Hunter, Philip S. Jones, Pascale M. N. Tiger, Salvador Tomas
DOI: 10.1039/B304041K
One molecule per particle method for functionalising nanoparticles
Robert Wilson, Yang Chen, Jenny Aveyard
DOI: 10.1039/B402786H
Synthesis of enamines, enol ethers and related compounds by cross-coupling reactions
Juan R. Dehli, Julien Legros, Carsten Bolm
DOI: 10.1039/B415954C
Solvent-free, direct synthesis of supramolecular nano-capsules
Jochen Antesberger, Gareth W. V. Cave, Matthew C. Ferrarelli, Michael W. Heaven, Colin L. Raston, Jerry L. Atwood
DOI: 10.1039/B412251H
Preparation of a membrane with aligned nanopores using an organic–inorganic hybrid technique
Yoko Tanaka, Masaru Yamashita
DOI: 10.1039/B402427C
A polymer support with controllable solubility in mutually immiscible solvents
Luca Minati, Andrea Biffis
DOI: 10.1039/B413885F
Using ring strain to inhibit a decomposition path: first synthesis of an Alkyl-BIAN ligand (Alkyl-BIAN = bis(alkyl)acenaphthenequinonediimine)
Fabio Ragaini, Michela Gasperini, Emma Gallo, Piero Macchi
DOI: 10.1039/B415767B
C–H activation of a 2,2′-bipyridineligand within (mono)pentamethylcyclopentadienyl lutetium complexes
Thomas M. Cameron, John C. Gordon, Brian L. Scott, William Tumas
DOI: 10.1039/B405039H
Generation and pH dependent superquenching of poly(amido) carboxylate dendrons hosting a single “focal point” pyrene
Siddharth Pandey, Rebecca A. Redden, Kristin A. Fletcher, Darryl Y. Sasaki, Angel E. Kaifer, Gary A. Baker
DOI: 10.1039/B403477P
こちらもおすすめ
2-メトキシ-4-(メチルスルフィニル)アミンの主な用途は何ですか?
2-メトキシ-4-(メチルスルフィニル)アミンは、主に医薬品および農薬の製造に使用されます。また、合成化学の一部として研究用材料としても利用されます。
4,6-二氯-N-甲基ピラミジンアミンの代替品はありますか?
代替品としては、4,6-二クロロピラミジンアミンや他のピラミジン系化合物が考えられます。ただし、目的と用途によって最適な代替品は異なります。
6-氯-4-甲基-1H-吲哚を含む廃棄物はどのように処理すべきですか?
6-氯-4-甲基-1H-吲哚の廃棄物は、適切な容器に収集し、密閉して保管します。温度は常温、湿度は低く、直射日光を避けて保管することを推奨します。廃棄処理は専門...
2-フローユロ-4-(トリフルオロメチル)ベンゾイドについて「に適用される法規ガイドラインは何ですか」
2-フローユロ-4-(トリフルオロメチル)ベンゾイドのCAS番号は207974-08-1です。この化合物はGHS分類で毒性物質と有害な反応物質として分類されます...
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸はどのように保存すればよいですか?
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸は、室温で暗所に保管し、乾燥した環境で保存することを推奨します。容器は密閉性の...
イソデスロラタドリンの代替品はありますか?
イソデスロラタドリンの代替品としては、デスロラタドリンや他の抗ヒスタミン薬が挙げられます。具体的には、デスロラタドリン、ラセカミド、フェルタドリンなどが、症状や...
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐はどのように合成されますか?
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐の一般的な合成方法は、メタノール中で5-メトキシ-1,2,3,4-四ヒュドロイソキシンを塩酸で塩化します。この反応で...
4-アミノ-5-メトキシ-2-トルエンサルホニック酸についての法規ガイドラインは何ですか?
CAS番号6471-78-9の4-アミノ-5-メトキシ-2-トルエンサルホニック酸は、GHS分類では corrosive(腐食性)と識別されます。EUのREAC...
甲基孕酮を取り扱う際の実験室安全事項は何ですか?
甲基孕酮の取り扱いは、PPE(個人保護具)の使用が必要な重要な安全事項を伴います。防塵マスク、ゴーグル、手袋を着用することが推奨されます。ドラフトチャンバーを使...
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.












![[5-fluoro-2-(morpholine-4-carbonyl)phenyl]boronic acid structure [5-fluoro-2-(morpholine-4-carbonyl)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/121/1217501-26-2-505c.webp)
![2-Methyl-2-propanyl {3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxetanyl}carbamate structure 2-Methyl-2-propanyl {3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxetanyl}carbamate structure](https://static.chemtradehub.com/structs/127/1279090-25-3-1b84.webp)
![2-(7,7-Difluorobicyclo[4.1.0]hept-1-yl)ethanamine structure 2-(7,7-Difluorobicyclo[4.1.0]hept-1-yl)ethanamine structure](https://static.chemtradehub.com/structs/209/2098065-08-6-ff24.webp)