Tuning the Optoelectronic Properties of SrVO3 via Strain and Transition-Metal Doping
摘要
Employing the density functional theory (DFT) + Hubbard U approach, this work intends to explore the effects of strain and transition metal doping on the optical and electronic properties of SrVO3, a promising candidate for transparent conductors, and an alternative of indium tin oxide. By applying strain along three distinct crystallographic orientations, namely (010), (110), and (111), of the SrVO3 structure, alterations in the V d-bandwidth and changes in the electron–electron correlations are investigated in detail. Additionally, the effect of doping d-block transition metals (SrV0.75TM0.25O3) in tuning the properties of SrVO3 is studied within the DFT framework. Our density of states and transport calculations reveal that SrVO3 is metallic under compressive and tensile strain, and the resistivity increases under tensile strain compared to compressive strain. Furthermore, changes in the transport and optical properties are observed when doped with TMs from different d series. Among the doped systems studied, tungsten-doped SrVO3 exhibits lower optical absorption in the violet end of the spectrum, indicating its potential efficiency as a promising transparent conductor. Finally, the observed trends are explained based on changes in the electronic structure of SrVO3 under strain and doping.