Abstract
In this paper, the effects of different boron (nitrogen)-doping on the electronic properties of blue phosphorene have been investigated by the first- principles calculations. We have taken eight doping configurations into account, the calculated results show that the bond length of P-B is decreasing with the doping concentration increasing. For the four boron atoms doping configuration, the geometric structure appears the distinct distortion. The band gap is decreasing with the doping concentration increasing, and it appears the transition from indirect band gap to direct band gap for boron doping configurations. It is hoped that the calculated results may be useful for designing electronic devices based on blue phosphorene.
Highlights
A lot of researchers have investigated two-dimensional materials (2D) owing to the appearance of graphene [1] [2]
We have considered the exchange correction potential by means of the generalized gradient approximation (GGA) in the form of Perdew and Burke and Ernzerhof (PBE) [22]
The geometric and electronic properties of blue phosphorene with or without boron-doping are studied, P configuration refers to the perfect blue phosphorene, B1 refers to one boron atom doping configuration, B3 refers to three boron atoms doping configuration, B4 refers to four boron atoms doping configuration, B6 refers to six boron atoms doping configuration
Summary
A lot of researchers have investigated two-dimensional materials (2D) owing to the appearance of graphene [1] [2]. R.M. Arif Khalil et al have investigated the effects of dopants and vacancy on the optoelectronic, magnetic and dynamical properties of blue phosphorene, it can be found that the different dopants can tune the band gap of blue phosphorene [16]. Xiang Xiao et al have studied the potential application of black and blue phosphorene as cathode materials in rechargeable aluminum batteries by using the first-principles, it appears a semiconducting-to-metallic transition in the (AlCl4)8P16 compound, and the band gap can be tuned [17]. Xiang-Qian Lu et al have investigated the energetic, electronic, magnetic, and spin-resolved transport properties of hydrogenated armchair and zigzag blue phosphorene nanoribbons with surface modification by 3D transition metal atoms, it can be found that the magnetic properties can be tuned with different atoms adsorption [18]
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