First-Principles Prediction of the Electronic Structure and Carrier Mobility in Hexagonal Boron Phosphide Sheet and Nanoribbons

作者：Zeng, Bowen; Li, Mingjun; Zhang, Xiaojiao; Yi, Yougen; Fu, Liping; Long, Mengqiu^*

来源：Journal of Physical Chemistry C, 2016, 120(43): 25037-25042.

DOI：10.1021/acs.jpcc.6b07048

• TRANSPORT
• SEMICONDUCTORS
• PHOSPHORENE
• NITRIDE

Using density functional theory coupled to the Boltzmann transport equation with relaxation time approximation, we study the electronic structure and carrier mobility of graphene-like hexagonal boron phosphide (h-BP) monolayer and H-terminated armchair boron phosphide nanoribbons (ABPNRs). Our results show that the carrier mobility can reach over 10(4) cm(2) V-1 s(-1) for electron and 5 X 10(3) cm(2) V-1 s(-1) for hole in monolayer sheet. The carrier mobility in the ABPNRs is in the range of 10(3) to 10(4) cm(2) V-1 s(-1), and we find that the width of nanoribbon plays an important role in tuning the polarity of the carrier transport, which exhibits a distinct 3p (p is a positive integer) alternating behavior. The staggering oscillating behavior of mobility should be attributed to different, bond characteristics of the edge states in the ABPNRs. Moreover, the H-terminated zigzag boron phosphide nanoribbons (ZBPNRs) have the characteristics of p-type semiconductors in electrical conduction, and the carrier mobility is increased with the width of the nanoribbons and no alternating size-dependent carrier polarity is found. The high carrier mobility and adjustable polarity of transport suggest that h-BP is a promising candidate material for application in future nanoelectronic devices.

• 出版日期2016-11-3
• 单位宜春学院; 中南大学