研究目的
Investigating the electronic and optical properties of Mo6Br6S3 monolayer as a new two-dimensional material for future electronic and optical applications.
研究成果
The Mo6Br6S3 monolayer is proposed as a stable two-dimensional material with a direct semiconductor gap and high electron mobility, tunable through uniaxial strain. It forms a p-type Schottky barrier with graphene, showing promise for nanoelectronic and optical applications.
研究不足
The study is theoretical and based on first-principles calculations, which may not fully capture all experimental conditions and behaviors. The practical exfoliation and application of Mo6Br6S3 monolayers in devices remain to be experimentally validated.
1：Experimental Design and Method Selection:
First-principles calculations were performed with the projector-augmented wave (PAW) method, using the generalized gradient approximation (GGA) by Perdew, Burke, and Ernzerhof (PBE) as the exchange-correlation potential, and spin-orbit coupling (SOC) was taken into account in calculating the electronic structure.
2：Sample Selection and Data Sources:
The study focused on the Mo6Br6S3 monolayer, optimized from its bulk form.
3：List of Experimental Equipment and Materials:
Vienna ab initio simulation package software (VASP) was used for calculations.
4：Experimental Procedures and Operational Workflow:
Atomic positions were fully optimized until the energy difference between two successive steps was smaller than 10?6 eV and the Hellmann-Feynman forces on each atom were less than
5：01 eV/?. Phonon spectra calculations were done in terms of the density functional perturbation theory. Data Analysis Methods:
The carrier mobilities were estimated by deformation potential theory.
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