Covalent photofunctionalization and electronic repair of 2H-MoS2via nitrogen incorporation
文献信息
Helena Osthues, Christian Schwermann, Johann A. Preuß, Thorsten Deilmann, Rudolf Bratschitsch, Michael Rohlfing, Nikos L. Doltsinis
A route towards covalent functionalization of chemically inert 2H-MoS2 exploiting sulfur vacancies is explored by means of (TD)DFT and GW/BSE calculations. Functionalization via nitrogen incorporation at sulfur vacancies is shown to result in more stable covalent binding than via thiol incorporation. In this way, defective monolayer MoS2 is repaired and the quasiparticle band structure as well as the remarkable optical properties of pristine MoS2 are restored. Hence, defect-free functionalization with various molecules is possible. Our results for covalently attached azobenzene, as a prominent photo-switch, pave the way to create photoresponsive two-dimensional (2D) materials.
期刊推荐

European Journal of Organic Chemistry

Lab on a Chip

Environmental Toxicology and Pharmacology

Foundations of Chemistry

Molecular Diversity

Contact Lens & Anterior Eye

Mini-Reviews in Medicinal Chemistry

Photochemical & Photobiological Sciences

Nature Reviews Drug Discovery

Physical Chemistry Chemical Physics
相关文献
Exploring the thermodynamic, kinetic and inhibitory mechanisms of 5-iTU targeting mitotic kinase haspin by integrated molecular dynamics
Qianqian Wang, Qinggao Zhang, Elaine Lai Han Leung, Yingqing Chen, Xiaojun Yao
DOI: 10.1039/D1CP02783B
Progress in phase-sensitive sum frequency generation spectroscopy
Shoichi Yamaguchi, Takuhiro Otosu
DOI: 10.1039/D1CP01994E
Theoretical study and application of 2-phenyl-1,3,4-thiadiazole derivatives with optical and inhibitory activity against SHP1
Chun Zhang, Yi-Tao Sun, Xue Yan, Xue-Hui Guo, Ai-Min Ren, Wen-Long Wang
DOI: 10.1039/D1CP04268H
Microscale pH inhomogeneity in frozen NaCl solutions
Shun Kataoka, Makoto Harada, Tetsuo Okada
DOI: 10.1039/D1CP01655E
Subtle structure matters: boosting surface-directed photoelectron transfer via the introduction of specific monovalent oxygen vacancies in TiO2
Fei Li, Dong Wang, Xue-Qing Gong
DOI: 10.1039/D1CP02787E
High time resolution measurements of droplet evaporation kinetics and particle crystallisation
D. A. Hardy, J. Archer, P. Lemaitre, R. Vehring, J. P. Reid, J. S. Walker
DOI: 10.1039/D1CP02840E
Novel Janus diamane C4FCl: a stable and moderate bandgap semiconductor with a huge excitonic effect
DOI: 10.1039/D1CP02632A
Improving the theoretical description of Ln(iii)/An(iii) separation with phosphinic acid ligands: a benchmarking study of structure and selectivity‡
Robert C. Chapleski, Jr., Alexander S. Ivanov, Kirk A. Peterson, Vyacheslav S. Bryantsev
DOI: 10.1039/D1CP02466C
First-principles prediction of infrared phonon and dielectric function in biaxial hyperbolic van der Waals crystal α-MoO3
Zhen Tong, Traian Dumitrică
DOI: 10.1039/D1CP00682G
您可能还喜欢
如何储存1,2-环己二酮环乙缩醛(CAS号:4746-96-7)?
1,2-环己二酮环乙缩醛应储存在阴凉、干燥、通风良好的地方,避免阳光直射。建议使用密封容器保存,并保持环境温度在室温范围内,远离火源和热源。
Ecopladib(CAS号:381683-92-7)的市场或研究趋势如何?
Ecopladib作为一种新型的药物,主要应用于治疗高胆固醇等疾病。目前,市场和研究趋势显示,Ecopladib因其独特的药理作用而受到关注。随着对心血管疾病治...
2,3-Dimethyl-3H-imidazo[4,5-c]pyridine(CAS号:52538-09-7)通常如何合成?
2,3-二甲基-3H-咪唑[4,5-c]吡啶通常通过咪唑和2,3-二甲基吡啶的缩合反应合成。具体来说,将咪唑和2,3-二甲基吡啶在适当的溶剂中进行加热或加压反应...
2,3,4,5-tetrahydro-1H-3-苯并氮杂环;盐酸盐(CAS号:17379-01-0)的市场或研究趋势如何?
该化合物在药物化学和有机合成中有一定的应用。近年来,随着对新型药物化合物的需求增加,该化合物的研究趋势主要集中在探索其生物活性,尤其是其在神经系统疾病治疗中的潜...
如何储存盐酸甘氨酸丁酯(CAS号:13048-99-2)?
盐酸甘氨酸丁酯应储存在阴凉、干燥、通风良好的地方,避免阳光直射和高温环境,温度应控制在25℃以下。储存容器应密封,避免与空气中的水分和酸性物质接触,以防发生水解...
什么是2-Iodo-N,N-dimethylbenzamide(CAS号:54616-46-5)?
2-碘-N,N-二甲基苯胺是一种有机化合物,化学名为2-Iodo-N,N-dimethylbenzamide。其分子式为C<sub>9</sub>H<sub>1...
5-溴-2-(4H-1,2,4-三唑-4-基)吡啶(CAS号:959240-99-4)的市场或研究趋势如何?
随着医药、农药和新材料领域的发展,该化合物作为关键中间体的应用日益增多。特别是在药物合成中,由于其独特的化学性质,可以用于合成多种药物分子。未来的研究趋势可能集...
2,4-二溴-6-三氟甲基嘧啶(CAS号:785778-00-9)通常如何合成?
2,4-二溴-6-三氟甲基嘧啶通常通过溴化反应合成。首先,将6-三氟甲基嘧啶与溴化剂(如液溴)在适当的溶剂(如二氯甲烷、四氢呋喃)中反应,加入适当的催化剂(如四...
来源期刊
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.




