文献类型：期刊文献

英文题名：Optical properties of a hexagonal C/BN framework with sp2 and sp3 hybridized bonds

作者：Bu, Hongxia[1];Zheng, Haibin[1];Zhang, Hongyu[2];Yuan, Huimin[1];Zhao, Jingfen[1]

机构：[1]Qilu Normal Univ, Coll Phys & Elect Engn, Jinan 250200, Shandong, Peoples R China;[2]East China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2020

卷号：10

期号：1

外文期刊名：SCIENTIFIC REPORTS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000560324300016)】；

基金：This work is supported by National Natural Science Foundation of China (No.11604170, 11304096, 11747132), the Natural Science Foundation of Shandong Province, China (No. ZR2014AQ018), and Foundation of Qilu Normal University (No. BS2017002, 2017005, 2017L0604).

语种：英文

摘要：We investigated the optical properties and roles of sp(2)- and sp(3)-hybridized bonds of a hexagonal C/BN family using first-principles calculations. The calculated phonon dispersions confirm the dynamic stability of Hex-(BN)(6)C-12 and Hex-C-12(BN)(6). The complex dielectric function evolves from the infrared to the ultraviolet region and has a significant anisotropy for different polarizations. The reflectivity and refractive index spectra show that the sp(2)-hybridized C atoms are more sensitive to the light from infrared to visible region than B-N pairs while the C atoms and B-N pairs have a similar sensitivity to high frequencies. The sharp peaks of the energy-loss spectrum are all concentrated in the 23-30eV energy region, which can be used to identify these hexagonal structures. The calculated band structures show Hex-C-24 and Hex-(BN)(6)C-12 are metals, but Hex-C-12(BN)(6) and Hex-(BN)(12) are semiconductors with indirect band gaps of 3.47 and 3.25eV, respectively. The electronic states near the Fermi level primarily originate from sp(2)-hybridized atoms. In addition, sp(2)-hybridized bonds are the main elements affecting the optical and electronic structure of C/BN materials with sp(2)- and sp(3)-hybridizations. We expect that the results presented will help understand the optical properties of C/BN materials containing sp(2)- and sp(3)-hybridized C atoms and B-N pairs.