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Số người truy cập: 107,253,188

 Structural, electronic, and transport properties of Janus XMoSiP2 (X = S, Se, Te) monolayers: First-principles study
Tác giả hoặc Nhóm tác giả: Hiep T Nguyen, Cuong Q Nguyen, Nikolai A Poklonski, Carlos Duque, Huynh V Phuc, DV Lu, Nguyen N Hieu
Nơi đăng: Journal of Physics D: Applied Physics; Số: 56;Từ->đến trang: 385306;Năm: 2023
Lĩnh vực: Tự nhiên; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
Based on density functional theory calculation, herein we propose MoSiP ( S, Se, Te) monolayers for new two-dimensional (2D) Janus materials. Their crystal structures with dynamical, mechanical, and thermal stabilities, electronic and transport properties are systematically investigated. The results reveal that all three MoSiP monolayers exhibit isotropic elastic properties with high Young's modulus and negative cohesive energy values, as well as the elastic constants follow the Born-Huang's criteria, demonstrating their mechanical stability and suggesting the high ability for the experimental synthesis of these materials. From the Perdew-Burke-Ernzerhof (PBE) functional, the SMoSiP is observed as a semiconductor with an indirect bandgap of 1.01 eV, while the SeMoSiP and TeMoSiP monolayers are observed as direct semiconductors with the bandgap energy of 1.09 eV and 1.12 eV, respectively …
ABSTRACT
Based on density functional theory calculation, herein we propose MoSiP ( S, Se, Te) monolayers for new two-dimensional (2D) Janus materials. Their crystal structures with dynamical, mechanical, and thermal stabilities, electronic and transport properties are systematically investigated. The results reveal that all three MoSiP monolayers exhibit isotropic elastic properties with high Young's modulus and negative cohesive energy values, as well as the elastic constants follow the Born-Huang's criteria, demonstrating their mechanical stability and suggesting the high ability for the experimental synthesis of these materials. From the Perdew-Burke-Ernzerhof (PBE) functional, the SMoSiP is observed as a semiconductor with an indirect bandgap of 1.01 eV, while the SeMoSiP and TeMoSiP monolayers are observed as direct semiconductors with the bandgap energy of 1.09 eV and 1.12 eV, respectively …
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