Electronic band structure change with structural transition of buckled Au2X monolayers induced by strain.
Phys Chem Chem Phys
; 26(4): 3367-3374, 2024 Jan 24.
Article
em En
| MEDLINE
| ID: mdl-38204303
ABSTRACT
This study investigates the strain-induced structural transitions of η â θ and the changes in electronic band structures of Au2X (X = S, Se, Te, Si, Ge) and Au4SSe. We focus on Au2S monolayers, which can form multiple meta-stable monolayers theoretically, including η-Au2S, a buckled penta-monolayer composed of a square Au lattice and S adatoms. The θ-Au2S is regarded as a distorted structure of η-Au2S. Based on density functional theory (DFT) calculations using a generalized gradient approximation, the conduction and the valence bands of θ-Au2S intersect at the Γ point, leading to linear dispersion, whereas η-Au2S has a band gap of 1.02 eV. The conduction band minimum depends on the specific Au-Au bond distance, while the valence band maximum depends on both Au-S and Au-Au interactions. The band gap undergoes significant changes during the η â θ phase transition of Au2S induced by applying tensile or compressive in-plane biaxial strain to the lattice. Moreover, substituting S atoms with other elements alters the electronic band structures, resulting in a variety of physical properties without disrupting the fundamental Au lattice network. Therefore, the family of Au2X monolayers holds potential as materials for atomic scale network devices.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Japão