The Hall scattering factor is formulated using Rode’s iterative approach to solv- ing the Boltzmann transport equation in such a way that it may be easily computed within the scope...

BaTiO 3 (BTO) typically demonstrates a strong ntype character with absorption only in the ultraviolet (λ ≤ 390 nm) region. Extending the applications of BTO to a range of fields necessitates a thorough insight into how to tune its carrier concentration and extend the optical response. Despite significant progress, simultaneously inducing visible-light absorption with a controlled carrier concentration via doping remains challenging. In this work, a p-type BTO with visible-light (λ ≤ 600 nm) absorption is realized via iridium (Ir) doping. Detailed analysis using advanced spectroscopy/microscopy tools revealed mechanistic insights into the n-to p-type transition. The computational electronic structure analysis further corroborated this observation. This complementary data helped establish a correlation between the occupancy and the position of the dopant in the band gap with the carrier concentration. A decrease in the Ti 3+ donor-level concentration and the mutually correlated oxygen vacancies upon Ir doping is attributed to the p-type behavior. Due to the formation of Ir 3+ /Ir 4+ in-gap energy levels within the forbidden region, the optical transition can be elicited from or to such levels, resulting in visible-light absorption. This newly developed Ir-doped BTO is a promising semiconductor with imminent applications in solar fuel generation and optoelectronics.

The outstanding properties of graphene have laid the foundation for exploring graphene-like two-dimensional systems, commonly referred to as 2D-Xenes. Amongst them, silicene is a front-runner owing to its compatibility with current silicon fabrication technologies. Recent works on silicene have unveiled its useful electronic and mechanical properties. The rapid miniaturization of silicon devices and the useful electro-mechanical properties of silicene necessitates the exploration for potential applications of silicene flexible electronics in the nano electro-mechanical systems. Using a theoretical model derived from the integration of ab-initio density-functional theory and quantum transport theory, we investigate the piezoresistance effect of silicene in the nanoscale regime. Like graphene, we obtain a small value of piezoresistance gauge factor of silicene, which is sinusoidally dependent on the transport angle. The small gauge factor of silicene is attributed to its robust Dirac cone and strain-independent valley degeneracy. Based on the obtained results, we propose to use silicene as an interconnect in flexible electronic devices and a reference piezoresistor in strain sensors. This work will hence pave the way for exploring flexible electronics applications in other 2D-Xene materials.

Strontium titanate (SrTiO3) is widely used as a promising photocatalyst due to its unique band edge alignment with respect to the oxidation and reduction potential corresponding to oxygen evolution reaction and hydrogen evolution reaction. However, further enhancement of the photocatalytic activity in this material could be envisaged through the effective control of oxygen vacancy states. This could substantially tune the photoexcited charge carrier trapping under the influence of elemental functionalization in SrTiO3, corresponding to the defect formation energy. The charge trapping states in SrTiO3 decrease through the substitutional doping in Ti sites with p-block elements like Aluminum (Al) with respect to the relative oxygen vacancies. With the help of electronic structure calculations based on density functional theory (DFT) formalism, we have explored the synergistic effect of doping with both Al and Iridium (Ir) in SrTiO3 from the perspective of defect formation energy, band edge alignment, and the corresponding charge carrier recombination probability to probe the photoexcited charge carrier trapping that primarily governs the photocatalytic water splitting process. We have also systematically investigated the ratio-effect of Ir:Al functionalization on the position of acceptor levels lying between Fermi and conduction band in oxygen deficient SrTiO3, which governs the charge carrier recombination and therefore the corresponding photocatalytic efficiency.

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