Structural, electronic, and optical properties of pristine and bilayers of hexagonal III-V binary compounds and their hydrogenated counterparts

Lü, Xiaoling; He, Shanshan; Lian, Huanxin; Lv, Shasha; Shen, Yu; Dong, Wenyue; Duan, Qian

doi:10.1016/j.apsusc.2020.147262

Cited by 15 publications

(6 citation statements)

References 45 publications

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“…The buckling parameter of a free-standing hydrogenated GaN monolayer was calculated as Δ = 0.716 Å. 28 Upon formation of a GaN monolayer, adsorption sites favorable for dissociation of, for example, simple traces of O 2 impurities can become accessible on its Ga surface by overcoming an energy barrier of only 1.13 eV (∼26.05 kcal mol −1 ), which finds its reasoning in ab initio calculations. 29 Oxygen species are inevitably present in the MOCVD environment as trace amounts of H 2 O and O 2 (<0.5 vol ppm) in the gas stream.…”

Section: Resultsmentioning

confidence: 99%

2D graphitic-like gallium nitride and other structural selectivity in confinement at the graphene/SiC interface

Sfuncia,

Nicotra,

Giannazzo

et al. 2023

CrystEngComm

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Section: Resultsmentioning

confidence: 99%

2D graphitic-like gallium nitride and other structural selectivity in confinement at the graphene/SiC interface

Sfuncia,

Nicotra,

Giannazzo

et al. 2023

CrystEngComm

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“…Chemical functionalization can effectively open the bandgap of graphene; the most representative examples are graphane (3.50 eV) [31,32], and fluorographene (3.10 eV) [33][34][35]. Lv et al discovered that hydrogenation can alter the stability and electronic properties of hexagonal III-V binary compounds [36]. In addition, hydrogenation and halogenation of 2D materials can modulate their optical absorption performance.…”

Section: Introductionmentioning

confidence: 99%

Electronic, optical, and transport properties of boron arsenide monolayers tailored with hydrogenation and halogenation

Cai,

Yu,

Wei

et al. 2024

Phys. Scr.

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In this study, density functional theory was used to demonstrate the effectiveness of a strategy involving chemical functionalization, specifically hydrogenation and halogenation, to tailor the electronic, optical, and transport properties of boron arsenide (BAs) monolayer. Compared to the half-functionalized BAs monolayers, the fully functionalized BAs monolayers (X–BAs–X, X = H, F, Cl, Br, and I) showed excellent stability. Moreover, functionalization not only disrupted the planar structure of BAs monolayer but also broke its mirror symmetry, enabling effective modulation of its bandgap and work function within the ranges of 0.29 eV–4.25 eV and 3.96 eV–6.98 eV, respectively. In addition, functionalization significantly enhanced optical absorption in the infrared and ultraviolet regions and induced the notable negative differential resistance effect in transmission devices. Thus, functionalization offers a versatile means for modulating the electronic, optical, and transport properties of BAs monolayers, thereby expanding their potential applications in optoelectronic and microelectronic devices.

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“…In particular, binary 2D compounds made up of III-V group elements, have attracted tremendous attention due to their interesting electronic and optical properties, with potentially widespread applications [36][37][38][39][40][41][42][43][44]. In spite of such useful properties and applications, 2D compounds that have been synthesized from binary III-V group are limited [45][46][47][48].…”

Section: Introductionmentioning

confidence: 99%

Engineering the electronic, magnetic, and optical properties of GaP monolayer by substitutional doping: a first-principles study

Dange,

Yogi,

Shukla

2023

J. Phys. D: Appl. Phys.

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In this paper we present a thorough first-principles density functional theory based computational study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP monolayer is found to have a periodically buckled structure, with an indirect band gap of 2.15 eV. The doping by X (B, Al, In, C, Si, Ge, Sn, Zn, and Cd) at the Ga site, and Y (N, As, Sb, O, S, Se, Te, Zn, and Cd) at the P site is considered, and an indirect to direct band gap transition is observed after doping by In at the Ga site. For several cases, significant changes in the band gap are seen after doping, while the system becomes metallic when O is substituted at the P site. The spin-polarized band structures are calculated for the monolayers with doping-induced magnetism, and we find that for some cases a direct band gap appears for one of the spin orientations. For such cases, we investigate the intriguing possibility of spin-dependent optical properties. Furthermore, for several cases the band gap is very small for one of the spin orientations, suggesting the possibility of engineering half metallicity by doping. For the layers with direct band gaps, the calculated optical absorption spectra are found to span a wide energy range in the visible and ultraviolet regions. The computed formation energies of both the pristine and doped structures are quite small, indicating that the laboratory realization of such structures is quite feasible. On the whole, our results suggest that the doped GaP monolayer is a material with potentially a wide range of applications in nanoelectronics, spintronics, optoelectronics, solar cells, etc.

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Structural, electronic, and optical properties of pristine and bilayers of hexagonal III-V binary compounds and their hydrogenated counterparts

Cited by 15 publications

References 45 publications

2D graphitic-like gallium nitride and other structural selectivity in confinement at the graphene/SiC interface

2D graphitic-like gallium nitride and other structural selectivity in confinement at the graphene/SiC interface

Electronic, optical, and transport properties of boron arsenide monolayers tailored with hydrogenation and halogenation

Engineering the electronic, magnetic, and optical properties of GaP monolayer by substitutional doping: a first-principles study

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