Effects of domain size on X-ray absorption spectra of boron nitride doped
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
作品名稱（其他語言）
著者 Li, Xin; Hua, Wei-Jie; Wang, Bo-Yao; Pong, Way-Faung; Glans, Per-Anders;Guo, Jing-Hua; Luo, Yi
單位
出版者
著錄名稱、卷期、頁數 Applied Physics Letters 109(8), pp.08601(5pages)
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∗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∗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.
關鍵字
語言 en_US
ISSN 1077-3118
期刊性質 國外
收錄於 SCI
產學合作 國內 國外
通訊作者 Hua, Wei-Jie;Guo, Jing-Hua
審稿制度 否
國別 USA
公開徵稿
出版型式 ,電子版
相關連結

機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/108204 )