Electronic and optical properties of Ti_{1-x}Cd_xO2: A first-principles prediction

TL;DR

This study uses first-principles calculations to explore how cadmium doping affects the electronic and optical properties of TiO2, revealing enhanced visible light absorption and band gap reduction.

Contribution

It provides new insights into the tunability of TiO2's properties through Cd doping for improved photocatalytic applications.

Findings

Cd doping increases p states at valence band top

Band gap decreases with more Cd

Optical absorption in visible range improves

Abstract

A first-principles study has been carried out to evaluate the electronic and optical properties of rutile Ti1-xCdxO2 as a possible photocatalytic material. It was found that Cd incorporation lead to the enhancement of p states in the top of valence band and the decrease of band gap. The optical transition between Cd p and O p enhances gradually and shifts to high energy range with increasing Cd concentration. Furthermore, optical absorption of Ti1-xCdxO2 increases in the visible range.