LAUSR

Abstract Tungsten trioxide (WO3) is a representative electrochromic material that can change their optical properties under voltage pulse and has attracted great interest in the applications of energy efficient windows. Models of M0.125W0.875O3 and LixM0.125W0.875O3 (M=Mo, Nb, Ta, Ti, V) were built to simulate the optical properties of the bleached and colored state of WO3 materials by first-principles calculations. The results show that LixM0.125W0.875O3 (M= Nb, Ta, V) leads to an enhancement of the modulation efficiency in visible light and a decrease in the modulation efficiency in infrared (IR) region. Ti doping boosts an efficiency of the IR modulation while no modulation is observed in the visible light region. Mo doping promotes the coloration efficiency in both IR and visible regions. The predicted optical properties of these doped WO3 systems suggest the application in green house or thermal modulation smart window.