First-principles study of defects in blue phosphorene

Abstract

Using first-principles density functional theory calculations, we investigate the energetics and electronic properties of Stone Wales and vacancy defects in blue phosphorene. Among these defects, the Stone Wales defect has the lowest formation energy of 1.49 eV. Single and double vacancy defects have much larger formation energies (2.35∼2.90 eV). All the defects induce mid-gap bands that are relatively flat, which indicates the localized nature of the defect states. Our spin-polarized calculations further show that a single vacancy defect exhibits local magnetic moments (1.0 μ B ), which can be attributed to the existence of an unpaired electron. Besides, we propose new types of defects with irregular buckling configurations. These new defects have even lower formation energies (1.01 and 1.30 eV). The present work may serve as an important guidance for designing and defect engineering of blue phosphorene-based devices.

Electric Field as A Novel Switch to Enhance Optical Absorption Spectra of Defect Blue Phosphorene Thin-films

“…Figure 2a shows that pristine BlueP has an indirect bandgap with the valence band maximum (VBM) along the -K region while the conduction band minimum (CBM) along the -M line. The calculated bandgap is about 1.74 eV in qualitative agreement with previous reports [18,19,23]. The presence of a SV site induces essential electronic modification to a BlueP thin film: as shown in Figure 2b, both spin-up and spin-down bands cross the Fermi level at the  point; thus, this material becomes half-metallic when a P atom is removed.…”

“…The formation energy of the SV system is about 2.48 eV (Table 3, at a zero electric field) in good agreement with Refs. [18,20,22].…”

Electronic and optical properties of boron-based hybrid monolayers

“…This indicates the higher energetic stability of the hybrid monolayers as compared to pristine borophene. Note that the calculated cohesive energies are less than that of borophosphene (4.82 eV/atom) [34], but larger than that of phosphorene (∼3.48 eV/atom [51,52]).…”

Recent progress in 2D group-V elemental monolayers: fabrications and properties

“…2(a) and 2(e). The first realization in experiment of large-scale 2D blue phosphorus was on a Au(111) substrate by molecular beam epitaxy (MBE) in 2016 [39] . The main preparation steps are as follows: First, phosphorus was evaporated from the crucible containing bulk black phosphorus at 260 °C, and then was deposited on a clean Au(111) surface for 3 min, which was heated at 230 °C.…”

“…(l) Spin density distribution for SV-(5|9).The yellow and blue colors represent the majority (positive) and the minority (negative) densities, respectively. (a, g-i) reproduced from Ref [39]. from American Chemical Society, copyright 2016; (b, c) reproduced from Ref [28].…”