Vacancy induced magnetism and electronic structure modification in monolayer hexagonal boron arsenide: A first-principles study

Shahriar, Rifat; Hoque, Khondker Shihabul; Tristant, Damien; Zubair, Ahmed

doi:10.1016/j.apsusc.2022.154053

Cited by 16 publications

(8 citation statements)

References 39 publications

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“…It is a planar honeycomb structure with hexagonal lattice symmetry, and the B atom has a covalent bond with the As atom without any buckling. The optimized structure (figure 1(a)) shows that the lattice parameter is 3.65 Å and B − As bond length is 1.96 Å which are very close to previously published results [56]. The band structure, density of states (DOS), and projected density of states (PDOS) are shown in figure 1(d) on the left-hand side (LHS) and right-hand side (RHS), respectively.…”

Section: Resultssupporting

confidence: 84%

“…The quantum confinement of electrons in the 2D surfaces gives them physical and chemical properties that differ from the properties of their corresponding bulk structures. 2D materials become significant structures in a lot of applications, such as field-effect transistors [7], spintronic devices [31], storage and conversion [32], thermoelectric systems [33], gas storage or sensors [34] and other applications.…”

Section: Introductionmentioning

confidence: 99%

“…Therefore, it can be of great potential for replacing silicon in the electronic industry. The vacancies bring BAs exciting magnetic properties [36]. Also, doping BAs with adsorbed suitable transition metals such as V, Cr, and Mn brings it half-metallicity and allows it for magnetic and spintronic applications [37].…”

Section: Introductionmentioning

confidence: 99%

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Structural, electronic, magnetic and optical properties of transition metal doped boron arsenide nanosheets

Helal,

Fadlallah

2024

Phys. Scr.

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Due to the fascinating properties of the BAs monolayer and its promising applications, we study the structural, electronic, magnetic, and optical properties of the transition mono-doped BAs nanosheets using ﬁrst-principle calculations. Two substitutional doping conﬁgurations are considered at site B (dopantB) and site As (dopantAs). The doped structure at site As is more stable than at site B for the same dopant because the diﬀerence in atomic size between the dopant and As atoms is smaller than the corresponding dopant and B atoms. We explain the magnetic moments of the doped monolayer in terms of the number of valence electrons, the oxidation number, and the coupling between the electrons in the outer shell of the dopant. The MnB, Cu, and ZnB dopings convert the semiconducting behavior of the pristine BAs monolayer into metallic behavior. The BAs monolayer becomes a dilute magnetic semiconductor under the inﬂuence of VB, Cr, FeB, CoB, and Ni dopings. Due to their half-metallic behavior, the Ti-, Mn-, Fe-, and Zn-doped BAs at the site As can be used in spintronic applications. The TiAs and MnAs doped BAs nanosheets can enhance the absorption of light in the infrared and small range of the visible light regions as compared to pristine and the other doped nanosheets. The results indicate that doped BAs monolayers can be used in various optoelectronic and spintronic applications.

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Section: Resultssupporting

confidence: 84%

Section: Introductionmentioning

confidence: 99%

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Structural, electronic, magnetic and optical properties of transition metal doped boron arsenide nanosheets

Helal,

Fadlallah

2024

Phys. Scr.

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“…Generalized gradient approximation (GGA) of the Perdew-Burke-Ernzerhof (PBE) functional was used for structural relaxation, which has been known for accurate predictions of structural properties. 31 Band structure calculations were carried out with the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional, since the HSE06 calculated values of the band gap have been proven to be in good agreement with experimental reports. 32 The dispersion-correlated DFT (DFT-D) correction method proposed by Grimme 33 was used to account for the weak van der Waals force.…”

Section: Methodsmentioning

confidence: 93%

Halogenation as a novel scheme for enhanced photocatalytic activity in AlSb monolayers: a first-principles study

Shahriar¹,

Hoque²,

Ahmed³

2023

Catal. Sci. Technol.

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“…The emerging 2D material, h-BAs, demonstrates exceptional thermal conductivity along with promising transport and optical properties [20][21][22][23]. The lattice of these monolayers is similar to graphene, with boron (B) and arsenic (As) atoms occupying the vertices of the hexagonal lattice.…”

Section: Introductionmentioning

confidence: 99%

Electronic and optical characteristics of phosphorus-doped two-dimensional hexagonal boron arsenide: the effects of doping concentration and mechanical strain

Ertekin

2024

Phys. Scr.

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The present study investigates the impact of P doping and stretching loads on phonon dispersion, electronic properties, and optical characteristics of P-doped hexagonal boron arsenide (h-BAs(1-x)Px), where the doping level x varies from 0 to 1, employing the density functional theory (DFT) method. The findings reveal that the chemical bonds in h-BAs(1-x)Px monolayers are indeed covalent. Furthermore, an increase in P concentration from 0.0% to 100% leads to enhancement in the band gap, approximately 18.42%. However, regardless of variations in P concentration or the application of tensile strains up to 4%, the electronic nature of h-BAs(1-x)Px remains unaltered. These monolayers continue to exhibit characteristics of a direct band gap semiconductor at the K wave vector. On the other hand, there exists an intricate interplay between strain and optical properties. Investigating the dielectric functions, absorption coefficient, refractive index, and reflectivity coefficient of h-BAs(1-x)Px monolayers provides insights into their behavior in the ultraviolet spectrum.

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Vacancy induced magnetism and electronic structure modification in monolayer hexagonal boron arsenide: A first-principles study

Cited by 16 publications

References 39 publications

Structural, electronic, magnetic and optical properties of transition metal doped boron arsenide nanosheets

Structural, electronic, magnetic and optical properties of transition metal doped boron arsenide nanosheets

Halogenation as a novel scheme for enhanced photocatalytic activity in AlSb monolayers: a first-principles study

Electronic and optical characteristics of phosphorus-doped two-dimensional hexagonal boron arsenide: the effects of doping concentration and mechanical strain

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