Tuning electronic and magnetic properties of GaN nanosheets by surface modifications and nanosheet thickness

Abstract

Density-functional theory calculations are performed to investigate the effects of surface modifications and nanosheet thickness on the electronic and magnetic properties of gallium nitride (GaN) nanosheets (NSs). Unlike the bare GaN NSs terminating with polar surfaces, the systems with hydrogenated Ga (H-GaN), fluorinated Ga (F-GaN), and chlorinated Ga (Cl-GaN) preserve their initial wurtzite structures and exhibit ferromagnetic states. The abovementioned three different decorations on Ga atoms are energetically more favorable for thicker GaN NSs. Moreover, as the thickness increases, H-GaN and F-GaN NSs undergo semiconductor to metal and half-metal to metal transition, respectively, while Cl-GaN NSs remain completely metallic. The predicted diverse and tunable electronic and magnetic properties highlight the potential of GaN NSs for novel electronic and spintronic nanodevices.

Tuning the electronic and magnetic properties of graphene-like AlN nanosheets by surface functionalization and thickness

“…Among them, AlN nanosheet has become a hotly pursued system as it shares the same honeycomb lattice structure as graphene. [23][24][25] The nearest distance between nanosheets in neighboring cells is greater than 15 Å to ensure no interactions between different layers. [9][10] The single crystalline AlN nanosheets on Si substrates have been successfully fabricated by a vapor-phase transport method, using Al powder and ammonia as the source materials.…”

“…1) is also in good agreement with previous theoretical results. 43 Following the idea of hydrogenated graphane, 11 GaN, 25 ZnO, 28 and h-BN 44 nanosheets, we then studied fully hydrogenated AlN nanosheets with different thicknesses (labeled as n-H-AlN-H, where n refers to the number of bilayers). AlN nanosheets composed of one to five bilayers transform from the initial wurtzite configuration to a flat graphitic structure after geometry optimization, and a two-bilayer-thick AlN nanosheet is shown in Fig.…”

Adsorption performance of M-doped (M = Ti and Cr) gallium nitride nanosheets towards SO2 and NO2: a DFT-D calculation

“…For this purpose, the electronic properties of GaNNS can be modied by doping which generates more reactive adsorption sites. 44,45 Transition metals such as Ti, Cr, Fe, Ni and Zn have been theoretically explored as dopants in GaNNSs to increase the adsorption properties towards CO harmful gases. 46 The adsorption of H 2 S, NH 3 and SO 2 molecules on pure and doped GaNNSs has been considered using rst-principles calculations.…”

Tunable Electronic and Optical Properties of a Planar Hydrogenated AsSi Hybrid Nanosheet: A Potential Wide Water-Splitting Photocatalyst

“…This decade, stimulated by the preparation of graphene, two-dimensional (2D) crystals have attracted more attention because of their extraordinary properties and potential applications in the field of nanoelectronics. − To expand the application of 2D materials, many scientists are beginning to explore more similar materials, including BN, , GaN, , germanane, MoS 2 , antimonene, and black phosphorus with a puckered honeycomb structure. , Theoretical predictions and experimental results show that these 2D layered materials have a variety of electronic properties, including metallic, semiconducting, superconducting, and even a very high mobility of topological insulators, which is different from or even better than their volume counterparts. With many promising applications in nanoelectronics and optoelectronics applications, , both the fundamental scientific importance and the promise of practical applications make the exploration of new layered materials with novel properties a vigorous field of research in condensed matter physics and materials research.…”