Crystal Structure Design and Synthesis of Noncentrosymmetric Superconductors in Intercalation-Induced Transition Metal Dichalcogenides
Jiexi Song,
Yanqing Qin,
Xinyu Chen
et al.
Abstract:In this paper, we have performed a crystal structure screening and properties prediction framework within the noncentrosymmetric AMX 2 system, which arises from the intercalation of elements in transition metal dichalcogenides. After rigorous evaluations of thermodynamic and dynamic stability, we have refined our initial structure pool of 504 crystals to a focused set of 48 promising candidates. Analysis of their electronic properties has revealed that 23 of these crystals exhibit semiconducting behavior. The … Show more
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