1：Experimental Design and Method Selection:

Density functional theory (DFT) computations were used to investigate the adsorption of MoO3 on the monolayer InSe and its effects on the electronic properties. The PBE+vdW method was employed for geometry relaxation calculations, and the hybrid HSE06 functional was used for electronic band structure determinations.

2：Sample Selection and Data Sources:

The study focused on the monolayer InSe and its interaction with MoO3 molecules.

3：List of Experimental Equipment and Materials:

Computational simulations were performed using the Vienna ab initio simulation package (VASP) code and the Fritz Haber Institute ab initio molecular simulations (FHI-aims) code.

4：Experimental Procedures and Operational Workflow:

Structural optimizations were carried out with a kinetic energy cutoff of 450 eV. Geometry optimization continued until the maximal residual forces per atom were less than 0.02 eV/? and the energy difference was less than 10?5 eV. The vacuum thickness was set to 20 ?.

5：02 eV/? and the energy difference was less than 10?5 eV. The vacuum thickness was set to 20 ?. Data Analysis Methods:

5. Data Analysis Methods: The second derivative of the band energy with respect to the momentum of the carrier was calculated to estimate the effective masses for both electrons and holes.