Possible coexistence of superconductivity and topological electronic states in 1T-RhSeTe

Abstract Transition metal dichalcogenides (TMDs), exhibit a range of crystal structures and topological quantum states. The 1T phase, in particular, shows promise for superconductivity driven by electron–phonon coupling (EPC), strain, pressure, and chemical doping. In this theoretical investigation, we explore 1T-RhSeTe as a novel type of TMD superconductor with topological electronic states. The optimal doping structure and atomic arrangement of 1T-RhSeTe are constructed. Phonon spectrum calculations validate the integrity of the constructed doping structure. The analysis of the electron–phonon coupling using the electron–phonon Wannier (EPW) method has confirmed the existence of a robust electron–phonon interaction in 1T-RhSeTe, resulting in total EPC constant λ = 2.02, the logarithmic average frequency ω log = 3.15 meV and T c = 4.61 K, consistent with experimental measurements and indicative of its classification as a BCS superconductor. The band structure analysis revealed the presence of Dirac-like band crossing points. The topological non-trivial electronic structures of the 1T-RhSeTe are confirmed via the evolution of Wannier charge centers (WCCs) and time-reversal symmetry-protected topological surface states (TSSs). These distinctive properties underscore 1T-RhSeTe as a possible candidate for a topological superconductor, warranting further investigation into its potential implications and applications.