Understanding Bond Relaxation and Electronic Properties of T‐Type WTe<sub>2</sub>/MoS<sub>2</sub> Heterostructure using Binding Energy and Bond Charge Models

Qiu, Hongrong; Li, Hanze; Wang, Jiannan; Zhu, Yuejun; Bo, Maolin

doi:10.1002/pssr.202100444

Cited by 6 publications

(5 citation statements)

References 40 publications

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“…The inner electrons are affected by the potential energy of the crystal, which causes shifts in the core energy levels. Combining initial-and final-state effects with the TB model, we obtain [36]:…”

Section: Bc Modelmentioning

confidence: 99%

Atomic bonding states of metal and semiconductor elements

Ge,

2023

Phys. Scr.

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In this paper, we use density functional theory (DFT) to calculate the deformation electron density of 46 metal and semiconductor elements. The binding-energy and bond-charge model (BBC) model is combined with the tight-binding and density-functional–tight-binding approaches to obtain quantitative information about atomic bonding at the atomic scale and to understand the contributions and effects of deformation energy density, energy shifts, and atomic bonding on the Hamiltonian. The bonding state is obtained through energy shift and deformation charge density. The BBC model involving no assumptions or freely adjustable parameters, has led to consistency between predictions and experimental observations of the cohesive energy and energy density of nanosolids.

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Section: Bc Modelmentioning

confidence: 99%

Atomic bonding states of metal and semiconductor elements

Ge,

2023

Phys. Scr.

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“…The relationship between the valence-band of hole-bound state and the conduction-band of hole-bound state are given by Qiu et al [21] Electrons or holes with shallow valence band energy levels are ionized at slightly higher temperatures to provide free electrons in the conduction band and free holes in the valence band, thereby promoting conductivity.…”

Section: Bbc Modelmentioning

confidence: 99%

Temperature effects, energy shifts, and band entropies of Si semiconductors

Wang,

Yao,

Huang

et al. 2023

Int J of Quantum Chemistry

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Understanding the electronic properties of silicon semiconductors is important for the preparation of high‐performance semiconductor materials. We calculated the band entropies, electronic structures, and bonding properties of a silicon semiconductor using density functional theory and the binding‐energy and bond‐charge model. The relationship between Si energy and temperature was studied using the tight binding (TB) approximation and bond‐order‐length‐strength (BOLS) theory (BOLS‐TB), with the Si (111) surface as an example. The specific binding energies and bonding properties of Si atoms in different surface atomic layers are discussed by analyzing the X‐ray photoelectron spectra of the Si (111) surface at 953 and 1493 K. This study improves our understanding of how surface properties reflect local bonding states and deepens our understanding of how atomic‐relaxation‐derived Hamiltonian perturbations and temperature influence the binding energy of the surface region. It also contributes to the development of Si‐based semiconductor materials by providing new ideas and methods.

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“…In this paper, we use DFT and the BBC model to calculate the electronic structure, bond properties, electrostatic shielding and binding energy(BE) shifts of bilayer MoS 2 , MoSe 2 , and MoTe 2 , [21] finding that electrostatic shielding by electron exchange is the main cause of density fluctuation. Combined with band theory and Green's function, the relationship between energy shift and lattice density is established, and the overlapping integral and three-dimensional bond-electron band are obtained by lattice density calculation.…”

Section: Introductionmentioning

confidence: 99%

Electrostatic shielding effects and binding energy shifts and topological phases of bilayer molybdenum chalcogenides

Tan,

2024

ChemistrySelect

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By combining binding energy and bond‐charge (BBC) model and density functional theory (DFT) calculations, the electrostatic shielding effects and binding energy shifts of bilayer MoS2, MoSe2, and MoTe2 are studied. In this study, the bilayer MoS2, MoSe2, and MoTe2 had bandgaps of 1.38, 1.28, and 1.01 eV, respectively. It is found that electrostatic shielding by electron exchange is the main cause of density fluctuation and determine the bonding state. We found that the edge polarization exactly vanishes after the bulk phase transition, just as we saw the corner‐localized modes disappear in a system with full open boundaries of bilayer MoTe2. Finally, this study establishes a method for calculating the lattice density with Green's function with energy level shift and provides new methods and ideas for the further study of the electrostatic shielding, bond states and topological phases of nanomaterials.

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Understanding Bond Relaxation and Electronic Properties of T‐Type WTe₂/MoS₂ Heterostructure using Binding Energy and Bond Charge Models

Cited by 6 publications

References 40 publications

Atomic bonding states of metal and semiconductor elements

Atomic bonding states of metal and semiconductor elements

Temperature effects, energy shifts, and band entropies of Si semiconductors

Electrostatic shielding effects and binding energy shifts and topological phases of bilayer molybdenum chalcogenides

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Understanding Bond Relaxation and Electronic Properties of T‐Type WTe2/MoS2 Heterostructure using Binding Energy and Bond Charge Models

Cited by 6 publications

References 40 publications

Atomic bonding states of metal and semiconductor elements

Atomic bonding states of metal and semiconductor elements

Temperature effects, energy shifts, and band entropies of Si semiconductors

Electrostatic shielding effects and binding energy shifts and topological phases of bilayer molybdenum chalcogenides

Contact Info

Product

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Understanding Bond Relaxation and Electronic Properties of T‐Type WTe₂/MoS₂ Heterostructure using Binding Energy and Bond Charge Models