Electronic properties of a pristine and NH<sub>3</sub>/NO<sub>2</sub> adsorbed buckled arsenene monolayer

Khan, Md. Shahzad; Srivastava, Anurag; Pandey, Ravindra

doi:10.1039/c6ra15005e

Cited by 29 publications

(17 citation statements)

References 38 publications

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“…It was reported that NH 3 and NO 2 , which are weakly bound on bare arsenene, can readily be adsorbed to Ge-substituted arsenene. 226 hb-As doped with transition metals (Ti, V, Cr, Mn, Fe, and Ni) maintained the stability at room temperature and attained magnetization. While Sc and Cr doped arsenene retained its semiconducting character, Ti and V doped arsenene transformed to metal.…”

Section: Arsenenementioning

confidence: 92%

Two-dimensional pnictogens: A review of recent progresses and future research directions

Ersan

Kecik

Özçelik

et al. 2019

Applied Physics Reviews

160

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Soon after the synthesis of two-dimensional (2D) ultrathin black phosphorus and fabrication of field effect transistors thereof, theoretical studies have predicted that other group-VA elements (or pnictogens), N, As, Sb, and Bi can also form stable, single-layer (SL) structures. These were nitrogene in a buckled honeycomb structure, arsenene, antimonene, and bismuthene in a buckled honeycomb, as well as washboard and square-octagon structures with unusual mechanical, electronic, and optical properties. Subsequently, theoretical studies are followed by experimental efforts that aim at synthesizing these novel 2D materials. Currently, research on 2D pnictogens has been a rapidly growing field revealing exciting properties, which offers diverse applications in flexible electronics, spintronics, thermoelectrics, and sensors. This review presents an evaluation of the previous experimental and theoretical studies until 2019, in order to provide input for further research attempts in this field. To this end, we first reviewed 2D, SL structures of group-VA elements predicted by theoretical studies with an emphasis placed on their dynamical and thermal stabilities, which are crucial for their use in a device. The mechanical, electronic, magnetic, and optical properties of the stable structures and their nanoribbons are analyzed by examining the effect of external factors, such as strain, electric field, and substrates. The effect of vacancy defects and functionalization by chemical doping through adatom adsorption on the fundamental properties of pnictogens has been a critical subject. Interlayer interactions in bilayer and multilayer structures, their stability, and tuning their physical properties by vertical stacking geometries are also discussed. Finally, our review is concluded by highlighting new research directions and future perspectives on the challenges in this emerging field.

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Section: Arsenenementioning

confidence: 92%

Two-dimensional pnictogens: A review of recent progresses and future research directions

Ersan

Kecik

Özçelik

et al. 2019

Applied Physics Reviews

160

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“…39,62 Similar to phosphorene, arsenene shows high sensitivity to nitrogenbased gas molecules. 173,334 Liu et al studied the adsorption of CO, CO 2 , N 2 , NH 3 , NO and NO 2 molecules on the buckled arsenene monolayer. 173 Among those gases, the NO x adsorbents have the largest charge transfer, indicating a potential greater change in conductivity.…”

Section: Gas Sensorsmentioning

confidence: 99%

Recent progress in 2D group-VA semiconductors: from theory to experiment

et al. 2018

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Phosphorene, an emerging two-dimensional material, has received considerable attention due to its layer-controlled direct bandgap, high carrier mobility, negative Poisson's ratio and unique in-plane anisotropy. As cousins of phosphorene, 2D group-VA arsenene, antimonene and bismuthene have also garnered tremendous interest due to their intriguing structures and fascinating electronic properties. 2D group-VA family members are opening up brand-new opportunities for their multifunctional applications encompassing electronics, optoelectronics, topological spintronics, thermoelectrics, sensors, Li- or Na-batteries. In this review, we extensively explore the latest theoretical and experimental progress made in the fundamental properties, fabrications and applications of 2D group-VA materials, and offer perspectives and challenges for the future of this emerging field.

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“…The first-principles study, based on density functional theory (DFT), was calculated through the DMol 3 code. The generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional [18,19,22] was adopted in the simulation. However, GGA ignores the long-range electron effects, which led to the overestimation of van der Waals forces [24][25][26][27].…”

Section: Methodsmentioning

confidence: 99%

“…A 4 × 4 × 1 supercell containing 32 atoms was adopted with a vacuum space of 20 Å to guarantee there was no interaction between adjacent layers. An 8 × 8 × 1 and 16 × 16 × 1 k-points in the Brillouin zone were adopted to optimize the configurations and calculate the electronic properties, respectively [19,21]. The convergence tolerance for energy minimizations was 1.0 × 10 −6 Ha, for maximum force it was 0.002 Ha/Å and for geometry optimizations it was 0.005 Å, respectively.…”

Section: Methodsmentioning

confidence: 99%

“…Liu et al [18] have researched the adsorption of six kinds of small gas molecules on the pristine arsenene monolayer and found that in gas sensing, arsenene can be a potential candidate applied for NO and NO 2 molecules with electrical and magnetic methods. Khan and his coworkers [19] have reported NH 3 and NO 2 molecules show a significant affinity for arsenene leading to strong physisorption.…”

Section: Introductionmentioning

confidence: 98%

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Adsorption of NO Gas Molecules on Monolayer Arsenene Doped with Al, B, S and Si: A First-Principles Study

Wang

Huang

et al. 2019

Processes

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The structures and electronic properties of monolayer arsenene doped with Al, B, S and Si have been investigated based on first-principles calculation. The dopants have great influences on the properties of the monolayer arsenene. The electronic properties of the substrate are effectively tuned by substitutional doping. After doping, NO adsorbed on four kinds of substrates were investigated. The results demonstrate that NO exhibits a chemisorption character on Al-, B- and Si-doped arsenene while a physisorption character on S-doped arsenene with moderate adsorption energy. Due to the adsorption of NO, the band structures of the four systems have great changes. It reduces the energy gap of Al- and B-doped arsenene and opens the energy gap of S- and Si-doped arsenene. The large charge depletion between the NO molecule and the dopant demonstrates that there is a strong hybridization of orbitals at the surface of the doped substrate because of the formation of a covalent bond, except for S-doped arsenene. It indicates that Al-, B- and Si-doped arsenene might be good candidates as gas sensors to detect NO gas molecules owning to their high sensitivity.

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Electronic properties of a pristine and NH₃/NO₂ adsorbed buckled arsenene monolayer

Abstract: The electronic charge density associated with the inter-frontier orbitals of (a) NH3 arsenene and (b) NO2-arsenene.

Cited by 29 publications

References 38 publications

Two-dimensional pnictogens: A review of recent progresses and future research directions

Two-dimensional pnictogens: A review of recent progresses and future research directions

Recent progress in 2D group-VA semiconductors: from theory to experiment

Adsorption of NO Gas Molecules on Monolayer Arsenene Doped with Al, B, S and Si: A First-Principles Study

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Electronic properties of a pristine and NH3/NO2 adsorbed buckled arsenene monolayer

Abstract: The electronic charge density associated with the inter-frontier orbitals of (a) NH3 arsenene and (b) NO2-arsenene.

Cited by 29 publications

References 38 publications

Two-dimensional pnictogens: A review of recent progresses and future research directions

Two-dimensional pnictogens: A review of recent progresses and future research directions

Recent progress in 2D group-VA semiconductors: from theory to experiment

Adsorption of NO Gas Molecules on Monolayer Arsenene Doped with Al, B, S and Si: A First-Principles Study

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Electronic properties of a pristine and NH₃/NO₂ adsorbed buckled arsenene monolayer