Tuning the Optoelectronic Properties of SrVO3 via Strain and Transition-Metal Doping: Tuning the Optoelectronic Properties of SrVO3 via Strain and Transition-Metal...: P. Manivannan et al.

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 (SrV_0.75TM_0.25O₃) 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. [ABSTRACT FROM AUTHOR]