Superior Thermoelectric Properties of Twist‐Angle Superlattice Borophene Induced by Interlayer Electrons Transport

In this paper, the energy bands, interlayer interactions and thermoelectric effects of twisted bilayer borophene (TBB) synthesized on Ag (111) are studied theoretically. The results manifest the advantages of twistronics, where the high electrical conductivity and the large Seebeck coefficient are regulated to the same range, which lead to the significantly increase of figure of merit ZT than that of bilayer borophene (BB) without twist, where the BB without twist is successfully synthesized on Ag (111) film is recently experimental report [Nat. Mater. 2022, 21, 35]. For the TBB synthesized of on Ag (111) film, theoretical analysis demonstrates that TBB and Ag are relatively strongly coupled, and TBB becomes a metallic 2D material, where the top and bottom borophene layers are semiconducting and metallic, respectively. TBB exhibits excellent thermoelectric efficiency due to the charge transfer bonding between the layers, less electron localization, and the regulation of Seebeck coefficient, electrical conductivity, and ZT at the same region of chemical potential and the same temperature by twistronics. The structure-property relationship offers the possibility of applying TBB in thermoelectric devices.