研究目的
To study the surface reparation of monolayer InSe with Se-atom vacancies by thiol chemistry using first-principles calculations, evaluating geometrical structures, electronic properties, and carrier mobilities before and after reparation.
研究成果
Thiol chemistry is effective for repairing Se-atom vacancies in monolayer InSe, restoring structural and electronic properties to near-defect-free levels. However, S atom substitution or insertion beyond certain coverages or into the interior can degrade electronic properties and mobilities, so such scenarios should be avoided.
研究不足
The study is based on computational simulations and may not fully capture experimental conditions or complexities. It focuses on specific vacancy coverages and S atom interactions, potentially overlooking other defect types or environmental factors.
1：Experimental Design and Method Selection:
The study employs first-principles calculations based on density functional theory (DFT) using the Perdew-Burke-Ernzerhof generalized gradient approximation, implemented in the Vienna ab initio simulation package (VASP). Hybrid functional HSE is used for band structure and density of states calculations.
2：Sample Selection and Data Sources:
The system modeled is monolayer InSe with Se-atom vacancies at coverages of 1/9, 1/3, and 5/9 ML, and after reparation with S atoms.
3：List of Experimental Equipment and Materials:
Computational software VASP and VESTA for simulations and visualization.
4：Experimental Procedures and Operational Workflow:
Structural relaxation with a cutoff energy of 600 eV, k-point sampling of 4x4x2, convergence tolerance of
5：01 eV/?, and use of a 3x3 supercell. Calculations include adsorption energies, Gibb's free energies, band structures, density of states, partial charge densities, surface work functions, and carrier mobilities using deformation potential theory. Data Analysis Methods:
Analysis of bond lengths, band gaps, work functions, and mobilities; fitting of energy-strain curves and band edges for mobility calculations.
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