1：Experimental Design and Method Selection:

Density functional theory (DFT) simulations were used to investigate the effect of extrinsic defects on the electronic and optical properties of MoO3. The methodology included defect formation energy calculations and electronic density of states (DOS) analysis.

2：The methodology included defect formation energy calculations and electronic density of states (DOS) analysis. Sample Selection and Data Sources:

2. Sample Selection and Data Sources: The study focused on six potential contaminants (Cu, In, Ga, Se, Sn, Zn) and five potential dopants (Ti, Mn, Sc, V, Y) in MoO

3：List of Experimental Equipment and Materials:

Vienna ab-initio simulation package (VASP) was used for DFT calculations. The PBE exchange-correlation functional with on-site Coulomb correction (+U) and the hybrid HSE06 functional were employed for electronic structure calculations.

4：Experimental Procedures and Operational Workflow:

Defect relaxations were performed at constant volume in a 192-atom supercell of MoO3. The electronic energy convergence criteria for SCF steps was 2×10-7 eV. A 3×1×2 k-point mesh was used to sample the supercells.

5：The electronic energy convergence criteria for SCF steps was 2×10-7 eV. A 3×1×2 k-point mesh was used to sample the supercells. Data Analysis Methods:

5. Data Analysis Methods: Defect concentrations were calculated from defect formation energies, coupled with the enforcement of electro-neutrality. The effect of extrinsic defects on the electronic structure was evaluated using DOS analysis.