文献类型：期刊文献

英文题名：Interstitial boron doping effects on the electronic and magnetic properties of graphitic carbon nitride materials

作者：Pan, Hongzhe[1];Zhang, Hongyu[2];Liu, Hongmei[1];Chen, Li[1]

机构：[1]Linyi Univ, Sch Sci, Linyi 276005, Shandong, Peoples R China;[2]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2015

卷号：203

起止页码：35

外文期刊名：SOLID STATE COMMUNICATIONS

收录：;EI(收录号：20145000312012);WOS:【SCI-EXPANDED(收录号:WOS:000347035400008)】；

基金：This work was supported by the National Natural Science Foundation of China (Grant nos, 11274151, 51431004, 11404157, 11204120, and 11304096) and Key Disciplines of Condensed Matter Physics of Linyi University.

语种：英文

外文关键词：Graphitic carbon nitride materials; Density functional theory; Boron doping effects

摘要：Using first principles calculations based on density functional theory, we explore the interstitial boron doping effects on the geometrical and electronic structures of graphitic carbon nitrides (g-C3N4 and g-C4N3) and reveal the favorable interstitial boron doping configurations. By analyzing the formation energies of boron-doped systems, we show that boron atoms can be easily doped in g-C4N3 rather than in g-C3N4. Boron doping significantly changes the electronic structure of g-C4N3 from half-metallic to metallic system and from magnetism to non-magnetism after different degrees of doping. Analysis of the density of states and the spatial distribution of spin-polarized electron densities provides an insight into the mechanism underlying such changes. The conclusions obtained in this study are helpful for future studies of two dimensional carbon nitride or boron carbonitride materials. (C) 2014 Elsevier Ltd. All rights reserved.