Magdalena W. Duszka, Wolfgang Domcke, Andrzej L. Sobolewski
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引用次数: 0
Abstract
B,N-substituted graphene ribbons are computationally designed and their spectroscopic properties are systematically explored with wave-function-based electronic structure methods. All B,N-graphene ribbons exhibit exceptionally small S1–T1 energy gaps. The oscillator strength of the S0–S1 transition increases monotonically with the length of the ribbons. Some B,N-graphene ribbons of intermediate length (5–10 rings along the main axis) exhibit a negative singlet–triplet energy gap concurrently with a substantial oscillator strength. The calculated emission energies provide evidence of high rigidity of the ribbons, and therefore, narrow absorption/emission profiles and low radiationless quenching rates of the emissive S1 state.
采用基于波函数的电子结构方法对B， n取代石墨烯带进行了计算设计，并对其光谱特性进行了系统的探索。所有B， n -石墨烯带都表现出极小的S1-T1能隙。S0-S1跃迁的振荡强度随着带的长度单调增加。一些中等长度的B， n -石墨烯带（沿主轴5-10个环）表现出负的单重态-三重态能隙，同时具有可观的振荡器强度。计算出的发射能量证明了带状材料的高刚性，因此具有窄的吸收/发射曲线和低的发射态S1的无辐射淬火速率。
期刊介绍：
ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies.
ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.
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