Transition metal dichalcogenides(TMDs), exhibit a range of crystal structures and topological quantum states. The1T phase, in particular, shows promise for superconductivity driven by electron–phonon coupling(EPC), s...Transition metal dichalcogenides(TMDs), exhibit a range of crystal structures and topological quantum states. The1T 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-Rh Se Te as a novel type of TMD superconductor with topological electronic states. The optimal doping structure and atomic arrangement of 1T-Rh Se Te 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-Rh Se Te, resulting in total EPC constant λ = 2.02, the logarithmic average frequency ω_(log)= 3.15 me V 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-Rh Se Te are confirmed via the evolution of Wannier charge centers(WCCs) and time-reversal symmetryprotected topological surface states(TSSs). These distinctive properties underscore 1T-Rh Se Te as a possible candidate for a topological superconductor, warranting further investigation into its potential implications and applications.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No. 12204400)Science Research Project of Hebei Education Department (Grant No. QN2022169)+1 种基金the Natural Science Foundation of Hebei Province (Grant Nos. A2022203010 and A2024203011)Innovation Capability Improvement Project of Hebei Province (Grant No. 22567605H)。
文摘Transition metal dichalcogenides(TMDs), exhibit a range of crystal structures and topological quantum states. The1T 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-Rh Se Te as a novel type of TMD superconductor with topological electronic states. The optimal doping structure and atomic arrangement of 1T-Rh Se Te 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-Rh Se Te, resulting in total EPC constant λ = 2.02, the logarithmic average frequency ω_(log)= 3.15 me V 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-Rh Se Te are confirmed via the evolution of Wannier charge centers(WCCs) and time-reversal symmetryprotected topological surface states(TSSs). These distinctive properties underscore 1T-Rh Se Te as a possible candidate for a topological superconductor, warranting further investigation into its potential implications and applications.
