Proceedings of MATSUS Fall 2023 Conference (MATSUSFall23)
DOI: https://doi.org/10.29363/nanoge.matsus.2023.265
Publication date: 18th July 2023
Huge compositional space of perovskites make this class of compounds a fertile ground for search of exotic properties that can lead to new technological developments. Especially, the limit of channel length minimization in traditional semiconductor electronics has led to the focus on spintronics and other such efforts where the spin of electrons can be controlled by virtue of the special properties of the host material. One such manifestation of spin control can be seen in Rashba-Dresselhaus effect discovered around 60 years ago in non-magnetic insulators with broken inversion symmetry [1]. This phenomenon of spin splitting in the momentum space if it occurs in the band edges can help in realising the spin field effect transistor proposed by Datta and Das [2]. To achieve the spin control via switching of gate voltage, existence of ferroelectric polarisation in the material is necessary. This has led to a lot of research on ferroelectric Rashba semiconductors (FERSC) [3,4] and formulation of design principles necessary to search for such materials [5].
In this work, we look into Iodate perovskites in non-centrosymmetric rhombohedral phases with Iodine as a heavy element giving spin orbit coupling effects. We study the effect of A cation on the Rashba spin splitting in these iodates by comparing the Rashba parameters of (A)IO3 in R3m phases where A=K, Rb, Cs, and Tl. Through ab-initio density functional theory calculations, electronic band structure of these compounds are obtained and the energy splitting near the conduction and valence band edges are noted. Our study reveals that the Rashba splitting is inversely proportional to the ionic radii of the cation while the band gap is directly proportional. KIO3 with a band gap of 2.29 eV and Rashba splitting of ~1 eVÅ is the most suitable candidate for FERSC applications.
AB acknowledges the IIT B seed grant (RD/0517-IRCCSH0-043), SERB ECRA grant (ECR/2018/002356), SERB POWER grant (SPG/2021/003874), and BRNS regular grant (BRNS-37098) for the financial assistance. The high-performance computational facilities viz. Aron (AbCMS lab, IITB), Dendrite (MEMS dept., IITB), Spacetime-IITB, and CDAC Pune (Param Yuva-II) are acknowledged for providing the computational hours.
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