A two-dimensional CdO/CdS heterostructure used for visible light photocatalysis

Area of Science:

• Materials Science
• Computational Chemistry
• Photocatalysis

Background:

• Two-dimensional (2D) materials offer unique electronic and optical properties.
• Developing efficient photocatalysts for water splitting is crucial for sustainable energy.

Purpose of the Study:

• Investigate the structural and electronic properties of a 2D CdO/CdS heterostructure (HT).
• Evaluate the potential of this CdO/CdS HT as a photocatalyst for water splitting.

Main Methods:

• Hybrid density functional calculations were employed.
• Analysis of geometrical and electronic structures.
• Assessment of light absorption and band alignment.

Main Results:

• The formation of the CdO/CdS HT is energetically favorable (exothermic).
• The CdO/CdS HT exhibits strong visible light absorption.
• A type-II band alignment and built-in electric field at 0° rotation enhance carrier separation.
• Favorable band edge positions support overall water splitting in acidic conditions (pH 0-3.6).

Conclusions:

• The 2D CdO/CdS HT demonstrates excellent visible light absorption and efficient photogenerated carrier separation.
• The CdO/CdS HT is a promising candidate for photocatalytic water splitting.