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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. [ABSTRACT FROM AUTHOR]

Employing first-principles calculations based on density functional theory, this work examines the activity of 3d transition metal-doped stanene for electro-catalytic CO2 reduction through the first two electron transfer steps to CO. Our results related to CO2 activation, the first and a crucial step of the reduction process revealed that, among the entire 3d transition metal row studied, only Ti- and Fe-doped stanene can bind and significantly activate the CO2 molecule, while the rest of the TM single atoms are inert in activating the molecule. The activation of the CO2 molecule on Ti- and Fe-doped stanene has been observed in the presence of water as well. In addition, the formation of OCHO has been observed to be energetically preferred over COOH formation as a reaction intermediate, indicating the preference for the formate path of the reduction reaction. Furthermore, despite the strong adsorption of H2O on the catalyst surface, the presence of water seems to enhance CO2 adsorption on the catalysts, contrary to what has been observed recently in graphene-based catalysts. Finally, our difference charge density and the Bader charge calculations reveal that the ability of Ti- and Fe-doped stanene in activating the CO2 molecule and their potential catalytic activity for CO2 reduction is to be attributed to the charge transfer between the catalyst and the molecule, providing new insights into the rational design of 2D catalysts beyond graphene. [ABSTRACT FROM AUTHOR]

Employing first-principles calculations based on density functional theory, this work examines the activity of 3d transition metal-doped stanene for electro-catalytic CO 2 reduction through the first two electron transfer steps to CO. Our results related to CO 2 activation, the first and a crucial step of the reduction process revealed that, among the entire 3d transition metal row studied, only Ti- and Fe-doped stanene can bind and significantly activate the CO 2 molecule, while the rest of the TM single atoms are inert in activating the molecule. The activation of the CO 2 molecule on Ti- and Fe-doped stanene has been observed in the presence of water as well. In addition, the formation of OCHO has been observed to be energetically preferred over COOH formation as a reaction intermediate, indicating the preference for the formate path of the reduction reaction. Furthermore, despite the strong adsorption of H 2 O on the catalyst surface, the presence of water seems to enhance CO 2 adsorption on the catalysts, contrary to what has been observed recently in graphene-based catalysts. Finally, our difference charge density and the Bader charge calculations reveal that the ability of Ti- and Fe-doped stanene in activating the CO 2 molecule and their potential catalytic activity for CO 2 reduction is to be attributed to the charge transfer between the catalyst and the molecule, providing new insights into the rational design of 2D catalysts beyond graphene.