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Band Gap Control in Bilayer Graphene by Co-Doping with B-N Pairs
摘要： The electronic band structure of bilayer graphene is studied systematically in the presence of substitutional B and/or N doping, using density functional theory with van der Waals correction. We show that introduction of B-N pairs into bilayer graphene can be used to create a substantial band gap, stable against thermal fluctuations at room temperature, but otherwise leaves the electronic band structure in the vicinity of the Fermi energy largely unaffected. Introduction of B-N pairs into B and/or N doped bilayer graphene likewise hardly modifies the band dispersions. In semiconducting systems (same amount of B and N dopants), however, the size of the band gap is effectively tuned in the presence of B-N pairs.
关键词： density functional theory,van der Waals correction,band gap,B-N doping,bilayer graphene
更新于2025-09-04 15:30:14
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Synthesis and Characterization of novel Thiophene and Carbazole-based Polymers – Optical and Electrochemical Characterization
摘要： A donor/acceptor series of carbazole copolymers, composed of alternating 2,7-linked 3,6-difluoro-9-(1-octyl-nonyl)-carbazole units and bithiophene repeated units [P1], 5,7-bis(5-bromothiophen-2-yl)-2,3-bis(4-(2-ethylhexyloxy) phenyl) thieno[3,4-b]pyrazine repeated units [P2] and bithiophene mixed with thieno[3,4-b]pyrazine repeated units [P3] have been prepared following Suzuki polymerisation procedures. The route of synthesis and characterisation techniques of this novel class of materials, together with their photo-physical and electrochemical properties are presented in this study. The polymers were characterised by 1H NMR, 13C NMR and Elemental Analysis. Molecular weights were estimated using gel permeation chromatography (GPC). The thermal stability behaviour for polymers was investigated using thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). The electronic and photo-physical properties were investigated by use of cyclic voltammetry (CV) and UV-Vis spectroscopy, respectively.
关键词： Conjugated polymer,Organic solar cell,Band gap
更新于2025-09-04 15:30:14