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Chin. Phys. B, 2016, Vol. 25(3): 037302    DOI: 10.1088/1674-1056/25/3/037302
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Van der Waals heterostructure of phosphorene and hexagonal boron nitride: First-principles modeling

Peng Zhang(张鹏), Jing Wang(王静), Xiang-Mei Duan(段香梅)
Department of Physics, Faculty of Science, Ningbo University, Ningbo 315211, China
Abstract  We have studied the structural and electronic properties of a hybrid hexagonal boron nitride with phosphorene nanocomposite using ab initio density functional calculations. It is found that the interaction between the hexagonal boron nitride and phosphorene is dominated by the weak van der Waals interaction, with their own intrinsic electronic properties preserved. Furthermore, the band gap of the nanocomposite is dependent on the interfacial distance. Our results could shed light on the design of new devices based on van der Waals heterostructure.
Keywords:  density functional theory      hexagonal boron nitride      nanocomposite      phosphorene  
Received:  03 November 2015      Revised:  16 December 2015      Accepted manuscript online: 
PACS:  73.20.At (Surface states, band structure, electron density of states)  
  74.78.Fk (Multilayers, superlattices, heterostructures)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.20.Nr (Semiconductor compounds)  
Fund: Projected supported by the National Natural Science Foundation of China (Grant No. 11574167), the New Century 151 Talents Project of Zhejiang Province, China, and the K. C. Wong Magna Foundation in Ningbo University, China.
Corresponding Authors:  Xiang-Mei Duan     E-mail:  duanxiangmei@nbu.edu.cn

Cite this article: 

Peng Zhang(张鹏), Jing Wang(王静), Xiang-Mei Duan(段香梅) Van der Waals heterostructure of phosphorene and hexagonal boron nitride: First-principles modeling 2016 Chin. Phys. B 25 037302

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