文献类型：期刊文献

英文题名：Flexible band gap tuning of hexagonal boron nitride sheets interconnected by acetylenic bonds

作者：Zhang, Hongyu[1];Luo, Youhua[1];Feng, Xiaojuan[1];Zhao, Lixia[1];Zhang, Meng[1]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2015

卷号：17

期号：31

起止页码：20376

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000358729300035)】；

基金：Hongyu Zhang is grateful to Dr Tao He for useful discussions. This study was supported by the Fundamental Research Funds for the Central Universities (No. WM1214043), the National Natural Science Foundation of China (No. 11304096 and 11204079), and the Natural Science Foundation of Shanghai (No. 12ZR1407000).

语种：英文

摘要：The energetic and electronic properties of acetylenic-bond-interconnected hexagonal boron nitride sheets (BNyne), in which the number of rows of BN hexagonal rings (denoted as BN width) between neighboring arrays of acetylenic linkages increases consecutively, have been explored using first-principles calculations. Depending on the spatial position of B/N atoms with respect to the acetylenic linkages, there are two different types of configurations. The band structure features and band gap evolutions of BNyne structures as a function of the BN width can be categorized into two families, corresponding to two distinct types of configurations. In particular, for both types of BNyne structures, the band gap variations exhibit odd-even oscillating behavior depending on the BN width, which is related to the different symmetries of acetylenic chains in the unit cell. These results suggest that the embedded linear acetylenic chains can provide more flexibility for manipulation of the atomic and electronic properties of hexagonal boron nitride. These sp-sp(2) hybrid structures might promise importantly potential applications for developing nanoscale electronic and optoelectronic devices.