Single-Layer GaInSe: Promising Water-Splitting Photocatalyst with Solar Conversion Efficiency over 30% from Theoretical Calculations.

Hydrogen energy from solar water-splitting is known as an ideal method with which to address the energy crisis and global environmental pollution. Herein, the first-principles calculations are carried out to study the photocatalytic water-splitting performance of single-layer GaInSe under biaxial strains from -2% to +2%. Calculations reveal that single-layer GaInSe under various biaxial strains has electronic bandgaps ranging from 1.