Emerging novel electronic structure in hydrogen-Arsenene-halogen nanosheets: A computational study

Abstract

Based on first-principles calculations including spin-orbit coupling, we investigated the stability and electronic structure of unexplored double-side decorated arsenenes. It has been found that these new double-side decorated arsenenes, which we call “hydrogen-arsenene-halogen (H-As-X, X is halogen)”, are dynamically stable via the phonon dispersion calculations except H-As-F sheets. In particular, all of H-As-X nanosheets are direct band gap semiconductors with a strong dispersion near the Fermi level, which is substantially different from the previous works of double-side decorated arsenenes with zero band gaps. Our results reveal a new route to change the band gap of arsenene from indirect to direct. Furthermore, we also studied bilayer, trilayer, and multilayer H-As-Cl sheets to explore the effects of the layer number. The results indicate that bilayer, trilayer, and multilayer H-As-Cl sheets display novel electronic structure, namely multi-Dirac cones character, and the Dirac character depends sensitively on the layer number. It is noted that the frontier states near the Fermi level are dominantly controlled by the top and bottom layers in trilayer and multilayer H-As-Cl sheets. Our findings may provide the valuable information about the new double-side decorated arsenene sheets in various practical applications in the future.

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

“…Dynamical stability and the formation of Dirac cone after full halogenation of arsenene were also extensively studied theoretically. [249][250][251][252] The latest study predicted that decoration of arsenene with methyl (CH 3 ) and hydroxyl (OH) groups are dynamically stable and have nontrivial bandgaps (0.184 eV for AsCH 3 and 0.304 eV for AsOH) in the system. 253 Song et al predicted by first-principles calculations that SbX and BiX (X ¼ H, F, Cl, and Br) monolayers remain stable at even 600 K. According to their extensive analysis, SbX and BiX structures have large bulk gap values from 0.32 to 1.08 eV with SOC effects.…”

Electronic and magnetic properties of 3D transition-metal atom adsorbed arsenene

“…Both in theory and experiment, it has been a persistent effort to attain tunable magnetic state in 2D pristine materials [35][36][37]. As the large surface area of 2D materials is well known, surface decoration using adatoms is a feasible modification to modulate the electronic properties of 2D materials [38][39][40][41][42][43][44][45][46][47][48][49]. Moreover, noncovalent functionalization and intercalation compounds with alkali metals of group VA few layers can give rise to charge transfer and tunable stability [50][51][52].…”

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

“…Such planarization could induce unique electronic properties. The functionalized arsenene AsR nanosheets, which are terminally decorated with R=H, F, Cl, Br, I, O, OH, CH 3 , etc, have aroused particular interests …”

“…The functionalized arsenene AsR nanosheets, which are terminally decorated with R=H, F, Cl, Br, I, O, OH, CH 3 , etc, have aroused particular interests. [65][66][67][68][69][70][71][72][73][74][75][76][77] The electronic structures of halogenated arsenenes were predicted to be stable via formation energy calculations, except AsI monolayer. The Dirac cone was found to appear in the halogenated arsenenes, 68,69 probably due to flattening of the structures of monolayer arsenenes upon fluorination.…”