文献类型：期刊文献

英文题名：Metal-free spin and spin-gapless semiconducting heterobilayers: monolayer boron carbonitrides on hexagonal boron nitride

作者：Pan, Hongzhe[1,2,3];Zhang, Hongyu[4];Sun, Yuanyuan[1,2];Ding, Yingchun[3];Chen, Jie[1,2];Du, Youwei[1,2];Tang, Nujiang[1,2]

机构：[1]Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China;[2]Nanjing Univ, Jiangsu Prov Key Lab Nanotechnol, Nanjing 210093, Jiangsu, Peoples R China;[3]Chengdu Univ Informat Technol, Coll Optoelect Technol, Chengdu 610225, Peoples R China;[4]East China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2017

卷号：19

期号：22

起止页码：14801

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000403327200062)】；

基金：This work was financially supported by the State Key Program for Basic Research (Grant No. 2014CB921102), the National Natural Science Foundation of China (Grant No. 51572122, 11304096 and 11674144) and the Natural Science Foundation of Shandong Province (Grant No. ZR2014JL005 and JQ201602). We are grateful to the High Performance Computing Center of Nanjing University for doing the numerical calculations in this paper on its IBM Blade cluster system.

语种：英文

摘要：The interfaces between monolayer boron carbonitrides and hexagonal boron nitride (h-BN) play an important role in their practical applications. Herein, we respectively investigate the structural and electronic properties of two metal-free heterobilayers constructed by vertically stacking two-dimensional (2D) spintronic materials (B4CN3 and B3CN4) on a h-BN monolayer from the viewpoints of lattice match and lattice mismatch models using density functional calculations. It is found that both B4CN3 and B3CN4 monolayers can be stably adsorbed on the h-BN monolayer due to the van der Waals interactions. Intriguingly, we demonstrate that the bipolar magnetic semiconductor (BMS) behavior of the B4CN3 layer and the spin gapless semiconductor (SGS) property of the B3CN4 layer can be well preserved in the B4CN3/BN and B3CN4/BN heterobilayers, respectively. The magnetic moments and spintronic properties of the two systems originate mainly from the 2p(z) electrons of the carbon atoms in the B4CN3 and B3CN4 layers. Furthermore, the BMS behavior of the B4CN3/BN bilayer is very robust while the electronic property of the B3CN4/BN bilayer is sensitive to interlayer couplings. These theoretical results are helpful both in understanding the interlayer coupling between B4CN3 or B3CN4 and h-BN monolayers and in providing a possibility of fabricating 2D composite B4CN3/BN and B3CN4/BN metal-free spintronic materials theoretically.