Intrinsic point defects in buckled and puckered arsenene: a first-principles study

Abstract

Using first-principles calculations, we study the structural, energetic, and electronic properties of various point defects in arsenene. Stone-Wales defects are found to be thermodynamically favorable and are predicted to be stable at room temperature. Defects are found to significantly influence the electronic properties in buckled phase. In particular, single vacancies generate gap states whereas strain induced states close to the valence and conduction band edges are observed for Stone-Wales and di-vacancy defects. The computed band structures of di-vacancy defects in puckered phase are less disturbed compared to the corresponding band structures in the buckled one. The influence of a hydrogen-rich atmosphere on the electronic properties of defective arsenene is also investigated. Hydrogen termination of mono/di-vacancies is an exothermic process which removes all defect induced gap states.

Experimental evidence of monolayer arsenene: an exotic 2D semiconducting material

“…There is not yet any experimental report of a single layer honeycomb structure formed by As, i.e., arsenene. Theoretically, single layer arsenene prefers a buckled honeycomb structure 7 , while puckered [18][19][20][21] and planar 18 18,19,21,22,[24][25][26][27] and between 2.0 and 2.49 eV when Heyd-Scurseria-Ernzerhof hybrid functionals (HSE/HSE06) were employed 17,19,25 . Strain effects on the electronic structure have been discussed in several papers 17 -19,,23,25,28 .…”

Theoretical studies on tunable electronic structures and potential applications of two‐dimensional arsenene‐based materials

“…It was conceived that 2D arsenene nanosheets with large magnetic moments could be used as components for spintronic devices. Electronic structures including energy bands and magnetism of 2D arsenenes have been extensively explored, covering a broad range of substitutional doping, intrinsic defects, as well as adsorption of atoms and molecules …”

“…It was conceived that 2D arsenene nanosheets with large magnetic moments could be used as components for spintronic devices. Electronic structures including energy bands and magnetism of 2D arsenenes have been extensively explored, covering a broad range of substitutional doping, [40][41][42][43][44][45][46][47][48][49][50][51] intrinsic defects, [52][53][54][55] as well as adsorption of atoms and molecules. 45,[56][57][58][59][60][61][62][63][64] First-principles calculations indicated that substitutional doping and adsorption of various atoms could lead to magnetism in some cases for monolayer b-As and w-As, as shown in Table 1.…”

“…The dangling bonds, which are caused by removing or adding atoms, in the single vacancy (SV) and adatom defects could also lead to magnetic moments. 52,53 For example, both SV-55 and SV-59 configurations were reported to have magnetic moments of 1.0 μB (per vacancy). 53 Thus, SV defect-containing 2D arsenene are anticipated to be used in the future quantum spintronic field.…”

The electrical properties and modulation of g-C3N4/β-As and g-C3N4/β-Sb heterostructures: a first principles study

“…b-As and b-Sb sheets have been experimentally synthesized, [30][31][32][33] with a corresponding indirect band gap of 2.49 and 2.28 eV, 30 as well as considerable carrier mobility. [34][35][36] It is critical to have a tunable band gap for semiconductor materials, especially when applied to nanodevices. Previous studies have reported that the electronic structure of few-layer arsenic and antimony nanosheets depends sensitively on the number of layers, stacking modes and defects.…”