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標題:Effects of domain size on x-ray absorption spectra of boron nitride doped graphenes
學年105
學期1
出版(發表)日期2016/08/25
作品名稱Effects of domain size on x-ray absorption spectra of boron nitride doped graphenes
作品名稱(其他語言)
著者Li, X.; Hua, W.; Wang, B.-Y.; Pong, W.-F.; Glans, P.-A.; Guo, J.; Luo, Y.
單位
出版者
著錄名稱、卷期、頁數Applied Physics Letters 109(8), p.081601
摘要Doping is an efficient way to open the zero band gap of graphene. The control of the dopant domain size allows us to tailor the electronic structure and the properties of the graphene. We have studied the electronic structure of boron nitride doped graphenes with different domain sizes by simulating their near-edge X-ray absorption fine structure (NEXAFS) spectra at the N K-edge. Six different doping configurations (five quantum dot type and one phase-separated zigzag-edged type) were chosen, and N K-edge NEXAFS spectra were calculated with large truncated cluster models by using the density functional theory with hybrid functional and the equivalent core hole approximation. The opening of the band gap as a function of the domain size is revealed. We found that nitrogens in the dopant boundary contribute a weaker, red-shifted π∗ peak in the spectra as compared to those in the dopant domain center. The shift is related to the fact that these interfacial nitrogens dominate the lowest conduction band of the system. Upon increasing the domain size, the ratio of interfacial atom decreases, which leads to a blue shift of the π∗ peak in the total NEXAFS spectra. The spectral evolution agrees well with experiments measured at different BN-dopant concentrations and approaches to that of a pristine h-BN sheet.
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語言英文(美國)
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期刊性質國外
收錄於SCI;
產學合作
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審稿制度
國別英國
公開徵稿
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