Theoretical investigation of the electronic and optical properties of gallium-doped hexagonal boron nitride through Monte Carlo and ab initio calculations

Brito, E.; Leite, Laurinda; Azevedo, S.; Martins, Jonathan da Rocha; Bernardo, Bertúlio de Lima

doi:10.1016/j.physe.2018.09.021

Cited by 7 publications

(3 citation statements)

References 28 publications

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“…Gallium has an even larger difference at 0.95 eV between the first and further neighbors as shown in figure 3(b). Such a result is consistent with calculations using a Monte Carlo simulated annealing process [36]. Both energies are significantly larger than the thermal energy at typical CVD growth temperatures of 0.11 eV [37] and suggests that post growth incorporation would be necessary to uniformly distribute the substituents.…”

supporting

confidence: 87%

Generation of out-of-plane ferroelectric behavior in a one-atom-thick monolayer

Richardson,

O’Hara,

Pantelides

2024

2D Mater.

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Ferroelectricity with out-of-plane polarization has so far been found in several two-dimensional (2D) materials, including monolayers comprising three to five planes of atoms, e.g., α-In2Se3 and MoTe2. Here, we explore the generation of out-of-plane polarization within a one-atom-thick monolayer material, namely hexagonal boron nitride. We performed density-functional-theory calculations to explore inducing ferroelectric-like distortions through incorporation of isovalent substitutional impurities that are larger than the host atoms. This disparity in bond lengths causes a buckling of the h-BN, either up or down, which amounts to a dipole with two equivalent orientations. We tested several impurities to explore the magnitude of the induced dipole and the switching energy barrier for dipole inversion. The effects of strain, dipole-dipole interactions, and vertical heterostructures with graphene are further explored. Our results suggest a highly-tunable system with ground state antiferroelectricity and metastable ferroelectricity. We expect that this work will help foster new ways to include functionality in layered 2D-material-based applications.

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supporting

confidence: 87%

Generation of out-of-plane ferroelectric behavior in a one-atom-thick monolayer

Richardson,

O’Hara,

Pantelides

2024

2D Mater.

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“…[31][32][33] DFT modeling of the h-BN layers physisorbed on H-diamond (100) surface predicted a significant decrease of the band gap of h-BN. [34] Moreover, theoretical investigations showed that the introduction of heterospecies like H, [35,36] F, [35,36] Ga, [37] Si, [38] Sn, [39] OH, [40] CHO, [41] or NH x (x = 0, 1, and 2) [42] can effectively reduce the band gap of BN nanosheets.…”

Section: Introductionmentioning

confidence: 99%

Structures and Electromagnetic Properties of Boron Nitride Nanoribbons Doped with Transition Metals

Wang

2022

ChemPhysChem

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Inspired by the recent discovery of the Ti-doped BN nanocages, here we report the design of novel boron nitride (BN) nanoribbons (BNNRs) doped with fourth-row transition metals (ScÀ Cu) and the prediction of their structural and electromagnetic properties. First-principles calculations and ab initio molecular dynamics simulations show that Ti-doped BNNR possesses both thermodynamic and kinetic stability at high temperatures for synthesis of BN materials. Metal doping may make the nonmagnetic pristine BNNR ferromagnetic or anti-ferromagnetic, depending on the metal. The doping with all considered metals reduces substantially the band gap of pristine BNNR. For example, Sc-doped BNNR is ferromagnetic with an indirect band gap of 1.18 eV, while V-doped nanoribbon is antiferromagnetic with a direct gap of 2.50 eV. Remarkably, the carrier mobility in both materials is significantly enhanced compared to the pristine BNNR. Our findings suggest that doping with different metals may endow BNNRs with versatile electronic and magnetic properties.

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“…It is well known that mono and bilayer graphene and graphene-based materials have found their way to many technological applications [6]. Nevertheless, other two-dimensional systems like hexagonal boron-nitride (h-BN) [7], phosphorene [8,9,10], borophene [11], silicene [12], germanium monosulfide [13,14], siligraphene [15,16], etc., also appear as promising materials for nanoelectronics, spintronics and optoelectronics applications.…”

Section: Introductionmentioning

confidence: 99%