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

Abstract

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 × 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 Hterminated 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.

Thermoelectric transports in pristine and functionalized boron phosphide monolayers

“…As presented in Fig. 5 a, the carrier mobility of BP is 1.50 × 10 4 cm 2 /V/s for electron and 2.74 × 10 3 cm 2 /V/s for hole at 300 K. These result are in accord with previous studies reported by Xie et al (1.37–6.88 × 10 4 cm 2 /V/s) 30 , Zeng et al (0.45–1.36 × 10 4 cm 2 /V/s) 42 and Mohanta et al (0.62–5.77 × 10 4 cm 2 /V/s) 33 . The ultra-high carrier mobility of BP is comparable to other high-mobility materials such as graphene (~ 10 5 cm 2 /V/s) 43 and black phosphorene (~ 10 5 cm 2 /V/s) 44 – 46 .…”

Borophosphene: A New Anisotropic Dirac Cone Monolayer with a High Fermi Velocity and a Unique Self-Doping Feature

“…The calculated lattice constants a and b are 3.22 and 5.57 Å, which are very close to those of h-BP monolayer. [42][43][44][45] The bond lengths of B-B, P-P and B-P (see Table 1) are comparable to those of 5 h-BP monolayer (B-P: 1.86 Å), 45 borophene (B-B: 1.62 Å), 46 and phosphorene (P-P: 2.22 Å), 47,48 indicating that the chemical bonds in the borophosphene are strong. Cohesive energy is one of the key factors to evaluate the feasibility of experimental synthesis for the predicted 2D materials, [49][50][51] which is calculated according to the formula of In order to evaluate the stability of borophosphene, phonon spectrum with density of state (DOS) is calculated and shown in Figure 1b.…”

Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene

“…It should be noticed that the method we used is computationally efficient but physically simple. More sophisticated methods based on Boltzmann transport method with relaxation time approximation can be refered to some recent works [80][81][82][83][84][85] . Table 2 lists the calculated m * , E d , and…”