Results 71 to 80 of about 53,912 (222)

Influence of surface chemistry on the electronic properties of graphene related carbon materials

, 2010
A theoretical study on the influence of organic functional groups on the electronic properties of graphene related carbon materials was carried out. Here we report, using density functional theory and tight-binding approach, that the best candidates for ...
Akira Miyamoto, Arunabhiram Chutia, Bultinck, Charlier, Collignon, Delley, Delley, Donnet, Donnet, Drushel, Efremenko, Fanica Cimpoesu, Frackowiak, Hamad, Hammer, Han, Hideyuki Tsuboi, Huang, Iijima, Juan, Jäger, Kaneko, Kroto, Kurita, Kurita, Leenaerts, Lerf, Pantea, Pantea, Perdew, Platts, Probst, Ryu, Sennikov, Short, Vosko   +35 more
core   +1 more source

Trifluoromethoxylated Electron Acceptor Enabling Ternary Organic Solar Cells with over 20% Power Conversion Efficiency

Advanced Functional Materials, EarlyView.
ABSTRACT In this work, we introduce a trifluoromethoxy (OCF3) group as a pseudo‐halogen terminal group design for non‐fullerene acceptors, which combines strong inductive electron‐withdrawing ability with moderate resonance donation. The as‐synthesized BTP‐OCF3, when benchmarked against its methoxy analogue BTP‐OCH3, demonstrates narrowed bandgap ...
Chunliang Li, Anhai Liang, Shuwei Qiu, Gavin Ho Ming Ng, Aleksandr Sergeev, Joshua Yuk Lin Lai, Bosen Zou, Xianghao Zeng, Jicheng Yi, Hongxiang Li, Junpo Guo, Wei Liu, Jia Yao, Kam Sing Wong, Zhipeng Kan, Sai Ho Pun, He Yan   +16 more
wiley   +1 more source

Voltage‐Gated Dedoping of n‐Doped Poly(benzodifurandione) as an Interfacial Protective Mechanism in Electrochromic Devices

Advanced Functional Materials, EarlyView.
Electrochromic polymer stability under overpotential is improved by inserting an ultrathin, transparent n‐doped poly(benzodifurandione) interlayer between indium tin oxide and a poly(3,4‐propylenedioxythiophene)‐based electrochromic polymer. The interlayer supports rapid switching at operating bias, then becomes resistive near +0.8 V to suppress excess
Priyanka Rout, Palak Mehra, Won‐June Lee, Liyan You, Jianguo Mei   +4 more
wiley   +1 more source

Kinetic Study of Reactions between Nitrile Oxides with Simple Cycloalkynes with DFT Method [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2019
In this study, reactions of the simple cycloalkynes with substituted Nitrile Oxides, by DFT method will be discussed. The investigation of the structural properties, theoretical thermodynamic and kinetic data, i.e., the activation free energies(DG*), the
Elahe Rajaeian
doaj  

Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties

International Journal of Secondary Metabolite, 2019
Theobromine exists in cocoa, which has an antioxidant ingredient. It is also affect our nervous system. For this reason, it’s very important to know the properties of the theobromine.
Aslı Öztürk Kiraz
doaj   +1 more source

Toroidal Carbon Nanotubes with Encapsulated Atomic Metal Loops

, 2010
Toroidal carbon nanotubes can serve as hosts for encapsulated loops of atomic metal wires. Such composite structures have been analyzed using density functional theory for a semiconducting C$_{120}$ torus encapsulating chains of Fe, Au and Cu atoms.
C. Kittel, Mark T. Lusk, Nathaniel Hamm, V. Garcia-Suarez   +3 more
core   +1 more source

Establishing a Model Precursor System: Over a Decade of Research on Carbon Dots from the Citric Acid‐Urea System

Advanced Functional Materials, EarlyView.
The citric acid/urea (CA‐Urea) precursor system offers a versatile, scalable route to carbon dots with tunable luminescence and multifunctionality. Mechanistic insights into precursor chemistry and reaction parameters have enabled doping, surface modification, and hybridization strategies, yielding CDs for luminescent devices, sensing, catalysis ...
Yupeng Liu, Zhiqi Cai, Xiangxin Sun, Hanyi Zhang, Yiming Hao, Jun Wu, Zekun Yan, Xue Wu, Yiqi Liang, Liming Wang, Songnan Qu   +10 more
wiley   +1 more source

Ring and Linear Structures of CdTe Clusters

Quantum Reports
We report the results of an ab initio study of the linear and ring structures of cadmium telluride clusters [CdTe]n (CdnTen) n ≤ 10 within the generalized gradient approximation (GGA) and Purdue–Burke–Ernzerhof (PBE) parameterization with Hubbard ...
Andrii Kashuba, Ihor Semkiv, Myron Rudysh, Hryhorii Ilchuk, Pavlo Shchepanskyi   +4 more
doaj   +1 more source

Temperature‐Robust Interphase Enables Carboxylate‐Ester Electrolyte for Stabilizing High‐Voltage Sodium Batteries

Advanced Functional Materials, EarlyView.
A synergistic electrolyte engineering strategy of employing ethyl acetate (EA) with vinylene carbonate (VC) as multifunctional additives is initially pioneered, making various as‐prepared high‐voltage wide‐temperature sodium batteries work well via the formation of a gradient and temperature‐robust interphase.
Huihua Li, Shuaijie Chang, Hongxu Qu, Jian Wang, Fanglin Wu, Minghua Chen, Huang Zhang   +6 more
wiley   +1 more source

Investigation of Halogen Substitution Effects in π‐Conjugated Organic Ligands of Chiral Hybrid Perovskites on Their Chiroptical Activity

Advanced Functional Materials, EarlyView.
The role of novel thiophene‐based ligands with halogen substitutions in enhancing the chiroptical and optoelectronic properties of 2D chiral HOIPs has been investigated. By tailoring ligand design, enhanced CD and CPL properties are achieved, with improved CPL discrimination in photodetectors.
Boesung Kwon, Doyeong Yeo, In‐Chul Hwang, In Hwan Jung, Joon Hak Oh   +4 more
wiley   +1 more source