Electronic and Topological Properties of Ultraflat Stanene Functionalized by Hydrogen and Halogen Atoms

Zhao, Hui-Yan; Zhu, Pengfei; Wang, Qian; Cao, Huawei; Wu, Ge; Hao, Jinbo; Han, Lihong; Wu, Liyuan; Pan, Lu

doi:10.1007/s11664-021-08833-8

Cited by 10 publications

(2 citation statements)

References 45 publications

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“…Our computational study was obtained by the exchange‐correlation function Perdew–Burke–Ernzerhof (PBE) [ 45,46 ] in density functional theory (DFT) [ 47,48 ] and then we used single‐shot GW (G 0 W 0 ) approximation to improve accuracy. [ 13 ] We calculated the geometry optimizations of monolayers and heterostructures by PBE and the electronic and optical properties by PBE and GW.…”

Section: Computational Detailsmentioning

confidence: 99%

Type‐II van der Waals Heterostructures Based on AsP and Transition Metal Dichalcogenides: Great Promise for Applications in Solar Cell

Zhao

Han

Jia

et al. 2022

Physica Rapid Research Ltrs

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As an effective means to adjust the properties of 2D materials, type‐II van der Waals (vdW) heterostructures have been under extensive research due to their significantly reduced carrier recombination probability and extended carrier lifetime. Herein, stable vdW heterostructures based on arsenic phosphorus (AsP) and transition metal dichalcogenides are designed. The geometry, electronic, and optical properties for type‐II AsP/MX2 heterostructures (M = Mo, W; X = S, Se) by first‐principle calculations are systematically explored and their application in solar cell materials is predicted. AsP/MX2 heterostructures are indirect semiconductors with the quasiparticle bandgap ranging from 1.49 to 2.02 eV. They effectively widen the light absorption of AsP monolayers in visible and ultraviolet regions. It is worth noting that AsP/WSe2 heterostructure can form a built‐in electric field (0.832 eV Å−1) and have a minor exciton binding energy (0.22 eV), suggesting that it is a potential solar cell material. The power conversion efficiency is more than 15%. The results will provide a theoretical basis for sustainable energy applications of AsP‐based vdW heterostructures in the future.

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Section: Computational Detailsmentioning

confidence: 99%

Type‐II van der Waals Heterostructures Based on AsP and Transition Metal Dichalcogenides: Great Promise for Applications in Solar Cell

Zhao

Han

Jia

et al. 2022

Physica Rapid Research Ltrs

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“…These trends are similar to their hexagonal counterparts. [53,54] From F to I, the electronegativity decreases, leading to the Sn atoms losing less electrons to the X atoms. Thus, in the F case, the strongest Coulomb repulsive interactions between two Sn ions result in the largest lattice constant by primarily tuning the Sn-Sn bonding angles, which, thus, causes the smallest buckling distance ℎ in T-SnF.…”

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confidence: 99%

From Topological Nodal-Line Semimetals to Quantum Spin Hall Insulators in Tetragonal SnX Monolayers (X=F, Cl, Br, I)

Zhu 朱,

Zhao 赵,

Xue 薛

et al. 2024

Chinese Phys. Lett.

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Two-dimensional (2D) topological materials have recently garnered significant interest due to their profound physical properties and promising applications for future quantum nanoelectronics. Achieving various topological states within one type of materials is, however, seldom reported. Based on first-principles calculations and tight-binding models, we investigate topological electronic states in a novel family of 2D halogenated tetragonal stanene (T-SnX, X = F, Cl, Br, I). All the four monolayers are found being unusual topological nodal-line semimetals (NLSs), protected by a glide mirror symmetry. When spin-orbit coupling (SOC) is turned on, T-SnF and TSnCl are still ascertained as topological NLSs due to the remaining band inversion, primarily composed of Sn pxy orbitals, while T-SnBr and T-SnI become quantum spin Hall insulators. The phase transition is ascribed to moving up in energy of Sn s orbitals and increasing of SOC strengths. The topology origin in the materials is uniformly rationalized through elementary band representations. The robust and diverse topological states found in the 2D T-SnX monolayers position them as an excellent material platform for the development of innovative topological electronics.

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Effect of shear strain on the electronic and optical properties of Al-doped stanane

Zhao,

Liu,

Wei

et al. 2023

J Mol Model

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Electronic and Topological Properties of Ultraflat Stanene Functionalized by Hydrogen and Halogen Atoms

Cited by 10 publications

References 45 publications

Type‐II van der Waals Heterostructures Based on AsP and Transition Metal Dichalcogenides: Great Promise for Applications in Solar Cell

Type‐II van der Waals Heterostructures Based on AsP and Transition Metal Dichalcogenides: Great Promise for Applications in Solar Cell

From Topological Nodal-Line Semimetals to Quantum Spin Hall Insulators in Tetragonal SnX Monolayers (X=F, Cl, Br, I)

Effect of shear strain on the electronic and optical properties of Al-doped stanane

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