Optical properties of doping electrochromic M0.125W0.875O3 (M=Mo, Nb, Ta, Ti, V): A first-principles study

Abstract

Tungsten trioxide (WO3) is a representative electrochromic material that can change their optical properties under the action of a voltage pulse and has attracted great interest in the applications of energy efficient windows. Models of various W0.125M0.875O3 and LixM0.125W0.875O3 (M=Mo, Nb, Ta, Ti, V) were built to simulate the bleached and colored state of WO3 materials by first-principles calculations, respectively. The calculations show that doping systems of LixM0.125W0.875O3 (M= Nb, Ta, V) lead to an enhancement of the modulation efficiency in invisible light and a decrease in the modulation efficiency in near infrared region (NIR). Ti doping boosts an excellent high efficiency of NIR modulation, while no modulation was observed in the visible light region. Mo doping remarkably promotes the coloration efficiency in both NIR and visible regions. The specific characteristics of doped WO3 systems deserve more exploration of their application in green house or thermal modulation smart window.