First‐Principles Calculations on the Group‐IIIA Elements X‐Doped (X = Ga, In, Tl) VO₂

Abstract

The optimized geometrical parameters, energy band structures, density of states, thermodynamic properties of the group-IIIA elements X-doped (X ¼ Ga, In, Tl) VO 2 have been studied using first-principles calculations. The effect of the impurities on the phase transition temperature (T c ) 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 T c of X-doped (X ¼ Ga, In, Tl) VO 2 is reduced compared to that of pure VO 2 . Indium@V could be a promising element to reduce T c of VO 2 as a smart window material.

Modulation of the Phase Transition Behavior of VO2 Nanofilms by the Coupling of Zr Doping and Thickness-Dependent Band Gap

“…As shown in previous studies, , controlling the doping concentration is a feasible strategy to modulate the phase transition behavior of VO 2 . Based on eq , the phase transition temperatures of VO 2 at different Zr doping concentrations are calculated and given in Figure .…”

Penta-MP5 (M = B, Al, Ga, In) monolayers as high-performance photocatalysts for overall water splitting

“…Among the two-dimensional materials with pentagonal configurations that have been reported, we note a group of phosphorus-rich phosphides penta-MP 5 (M = B, Al, Ga, and In) monolayers 69,70 which have quasi-direct bandgaps of B2.7 eV, exceeding 1.23 eV. More interestingly, different from most 2D phosphides such as XP 3 (X = In, Ge, Ca, and Sn), 41,[71][72][73] in which the P atoms form only tri-coordination with the surrounding atoms, the P atoms in penta-MP 5 are partly tri-coordinated and partly tetracoordinated, which is similar to the P-atoms in the bulk TlP 5 . It is noteworthy that the presence of lone electron pairs in the tricoordinated P atoms, similar to that of phosphorene, would predispose them to interact with water molecules in the environment, which may increase the catalytic activity of the materials.…”

Element doping: a marvelous strategy for pioneering the smart applications of VO2

“…One is that some dopants with lower valence may decrease the T MIT , such as alkaline earth metal (AEM), 45 Sb 3+ , 46 Al, 47,48 and group-IIIA elements. 49 Another is that different results are found under the same dopant and doping level. For instance, at 7 at% doping levels of Mg, T MIT = 54 50 and 45 °C 51 are reported in different studies.…”