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Browsing College of Arts and Science by Subject "2D materials"

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    A new highly stable multifunctional two-dimensional Si2BN monolayer quantum material with a direct bandgap predicted by density functional theory
    (Royal Society of Chemistry [Society Publisher], 2024-07) Djamel, Bezzerga; Chelil, Naouel; Mohammed, Sahnoun; Gusarov, Sergey; Chang, Gap Soo; Naseri, Mosayeb
    In this work, we present a novel two-dimensional (2D) Si2BN structure (2D δ-Si2BN) predicted using density functional theory (DFT). The proposed structure exhibits a unique double quasi-planar layer interconnected by covalent bonds, demonstrating lower energy compared to the previously reported planar Si2BN nanosheet. Our calculations, conducted at the HSE06 level of theory, reveal its semiconductor nature with a direct band gap of 1.24 eV at the gamma point. The 2D material exhibits exceptional light absorption in the visible region, prompting an exploration of its potential in photovoltaic applications. Remarkably, our findings indicate a maximum theoretical efficiency of 27.6%, underscoring its promise for renewable energy technologies. Furthermore, employing modern polarization theory, we unveil the ferroelectric properties of the Si2BN monolayer. Notably, a large out-of-plane polarization is observed. It was found that the unstrained 2D δ-Si2BN monolayer demonstrates an impressive out-of-plane spontaneous electric polarization of 28.98 × 10−10 C m−1, a value six times greater than previously referenced Janus materials. This remarkable enhancement in ferroelectric capabilities positions the Si2BN monolayer as a promising candidate for applications in next generation novel information storage, nano-electronic, and optoelectronic devices. These findings not only contribute to the understanding of the structural and electronic properties of the 2D δ-Si2BN monolayer but also highlight its potential for various technological applications, marking a significant advancement in the field of nanomaterials.
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    Janus group V1B-based pnictogen-halide monolayers: a new class of multifunctional quantum materials from first-principles predictions
    (Royal Society of Chemistry, 2025-03-19) Gusarov, Sergey; Ekuma, Chinedu; Chang, Gap Soo; Alizade, Mina; Naseri, Mosayeb
    This study employed density functional theory to discover a new family of 48 two-dimensional Janus monolayers with the formula MXY, where M stands for transition metals (Cr, Mo, or W), X represents a group V element (P, As, Sb, or Bi), and Y denotes a halide (F, Cl, Br, or I). The cohesive energy and phonon dispersion calculations show that most of these materials are energetically and dynamically stable. Subsequently, the thorough investigation into the electrical structure allows the classification of these monolayers as metals (CrPI and WPI) or semiconductors with narrow band gaps ranging from 0.69 to 2.15 eV. Meanwhile, the MoSbBr, MoSbI, and WBiCl monolayers are defined to be able to function as photocatalysts in the water splitting process, and the CrAsCl monolayer exhibits significant potential for valleytronic applications due to its intrinsic valence band splitting of about 90 meV. Finally, significant Rashba splitting was observed near the Γ point in the valence band of Janus MXY monolayers, where the growth in atomic weight (W > Mo > Cr and Bi > Sb > As > P) corresponds to a greater spin–orbit coupling effect on the Rashba parameter. Their Rashba values are comparable to those ofother well-known 2D materials, indicating great potential for spintronic applications. Our findings not only present a broad range of 2D materials, but also highlight their potential for next-generation electrical, photonic, and catalytic technologies.