RETRACTED: Thermodynamic Stability of ABX Heavy Elements of TaIrGe, TiIrSb, TaIrSn and ZrIrSb TCOs Using the Half-Heusler Technique

Abstract

Electronic structure theory has recently been used to propose hypothetical compounds in presumed crystal structures, seeking new useful functional materials. The functional materials include transparent conductors needed in solar cell, light emitting diode and flat panel displays, which represent the usually contraindicated functionalities of optical transparency (generally associated with electrical insulators) coexisting with electrical conductivity (generally associated with optically opaque metals). Usually, such hypothetical materials are meta-stable, albeit with technologically useful long lifetimes. Yet, in other cases, suggested hypothetical compounds may be significantly higher in energy than their lowest-energy crystal structures or competing phases, making their synthesis and eventual device-stability questionable. Shifting focus from the previous searches of doping wide-gap metal oxides turns our focus to the newly predicted never before synthesized ABX compounds of TiIrSb, TaIrSn and ZrIrSb called “filled tetrahedral structure” (sometimes called Half-Heusler). We give interest to these compounds because; there stability range is located around X-richest and A/B-poor growth. The ‘inverse design’ principles are applied to ABX compounds. Then the effect of atomic number in their materials to tolerance of sufficient level of off-stoichiometry in creation of free holes that avoid the ionic sites and thus lead to high hole mobility at room temperature.