First‐Principles Calculations on the Group‐IIIA Elements X‐Doped (X = Ga, In, Tl) VO2. Issue 8 (25th June 2018)

• Record Type: Journal Article
• Authors: Ren, Qinghua; Cai, Ying; Wang, Yuling; Gao, Yanfeng
• Is Part Of: Physica status solidi. Volume 255:Issue 8(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-06-25
• Subjects: first‐principles calculations -- VO2 -- doping -- IIIA elements; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201800138
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : The optimized geometrical parameters, energy band structures, density of states, thermodynamic properties of the group‐IIIA elements X‐doped (X = Ga, In, Tl) VO2 have been studied using first‐principles calculations. The effect of the impurities on the phase transition temperature ( Tc ) is also investigated. The substitutional site of V atom and the octahedral interstitial site are considered as the doping positions. Our calculated results show that the hybridization between electronic orbitals of different atoms causes a decrease of E g2 value by shifting the valence band toward the higher energy and the conduction band toward the lower energy when X is doped at the substitutional site of V atom (i.e., X@V). For the interstitial doped system (i.e., X@i), the Fermi level enters the conduction band to show the metallic property. The Tc of X‐doped (X = Ga, In, Tl) VO2 is reduced compared to that of pure VO2 . Indium@V could be a promising element to reduce Tc of VO2 as a smart window material. Abstract : The optimized geometrical parameters, energy band structures, density of states, the phase transition temperature T c and thermodynamic properties of X‐doped VO2 (with X = Ga, In, Tl atoms at the octahedral interstitial sites or as replacement at V sites) are studied using DFT calculations. The authors' results show that all X‐doped VO2 can reduce T c and In‐doped VO2 can be a promising candidate to obtain good thermochromic energy‐saving materials for application in smart windows.