Structural, mechanical, and electronic properties of 25 kinds of III–V binary monolayers: A computational study with first-principles calculation*

Abstract

Using first-principle calculations, we investigate the mechanical, structural, and electronic properties and formation energy of 25 kinds of III–V binary monolayers in detail. A relative radius of the binary compound according to the atomic number in the periodic table is defined, and based on the definition, the 25 kinds of III–V binary compounds are exactly located at a symmetric position in a symmetric matrix. The mechanical properties and band gaps are found to be very dependent on relative radius, while the effective mass of holes and electrons are found to be less dependent. A linear function between Young’s modulus and formation energy is fitted with a linear relation in this paper. The change regularity of physical properties of B–V (V = P, As, Sb, Bi) and III–N ( III = Al , Ga, In, Tl) are found to be very different from those of other III–V binary compounds.

Tunable Electronic Properties of Graphene/g-AlN Heterostructure: The Effect of Vacancy and Strain Engineering

“…Graphene shows a zero-gap nature with an obvious Dirac cone (shown in Figure 1a). The g-AlN shows an indirect band gap of 3.07 eV while using the PBE functional ( Figure 1b), close to that in our previous work [38]. The nonmagnetic nature of both graphene and g-AlN is found.…”

“…The HSE band gaps of g-AlN sublayer in Gr/g-AlN, Gr/g-AlN-V Al, and Gr/-g-AlN-V N are 3.93, 3.98, and 4.11 eV, respectively. The HSE gap of freestanding g-AlN is 4.04 eV [38]. When vacancy defects are introduced, the band structures with defects are different from that of freestanding g-AlN and g-AlN in heterostructures, as shown in Figure 1c,d and Figure 3b,c.…”

The External Electric Field-Induced Tunability of the Schottky Barrier Height in Graphene/AlN Interface: A Study by First-Principles

“…As is well known, the PBE method underestimated the bandgap but had almost no effect on band shape. Thus, we used our previous hybrid functional bandgap [ 57 ] (~4.04 eV) to analyze the optical properties. That is, based on the bandgap difference between PBE and the Heyd–Scuseria–Ernzerhof [ 58 , 59 ] (HSE) functional, the photon energy shifted with a scissor operator.…”

“…The results show that the external electric field would affect the optical absorption accordingly, which is because the bandgap of AlN will change with the variation of the external electric field. With a rather larger HSE bandgap [ 57 ] (~4.04 eV), the monolayer AlN showed a rather weak absorption in the visible region, indicating that 2D AlN itself is not applicable for the optoelectronic field (i.e., photocatalysis) in the visible sunlight region. However, after being in contact with graphene, the absorption was significantly enhanced in the graphene/AlN heterojunction.…”

Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties

“…A large number of possible 2DMs are binary compounds of main group elements. According to the literature, to date, main group binary 2DMs with combinations of IIIA-IVA (e.g., B 4 4C 3 , Al x C), 10,11 IIIA-VA (e.g., BN, BP), 12 IIIA-VIA (e.g., GaS, GaSe), [13][14][15][16] IVA-VA (e.g., GeP, GeAs), [17][18][19][20] IVA-VIA (e.g., SnS, SnSe) 21,22 and VA-VIA (e.g., As 2 S 3 , As 2 Se 3 ) 22,23 have been already identied.…”