Topological Bonding and Electronic Properties of Cd<sub>43</sub>Te<sub>28</sub> Semiconductor Material with Microporous Structure

Li, Yixin; Xiong, Wei; Li, Lei; Zhou, Zhuoming; Yao, Chuang; Huang, Zhongkai; Bo, Maolin

doi:10.1002/pssb.202300044

Cited by 2 publications

(1 citation statement)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Topological bonding information was obtained by introducing an atomic phase into the bonding model. Taking z as the vertical direction, we obtain [22]:…”

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

Self Cite

View full text Add to dashboard Cite

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.

show abstract

“…Topological bonding information was obtained by introducing an atomic phase into the bonding model. Taking z as the vertical direction, we obtain [22]:…”

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

Self Cite

View full text Add to dashboard Cite

show abstract

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

Tan,

2024

ChemistrySelect

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Topological Bonding and Electronic Properties of Cd₄₃Te₂₈ Semiconductor Material with Microporous Structure

Cited by 2 publications

References 40 publications

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

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

Resources

About

Topological Bonding and Electronic Properties of Cd43Te28 Semiconductor Material with Microporous Structure

Cited by 2 publications

References 40 publications

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

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

Resources

About

Topological Bonding and Electronic Properties of Cd₄₃Te₂₈ Semiconductor Material with Microporous Structure