Ferroelectric metals in 1T/1T'-phase transition metal dichalcogenide MTe2 bilayers (M = Pt, Pd, and Ni)

Abstract

Ferroelectricity and metallicity cannot coexist due to the screening effect of conducting electrons, and a large number of stable monolayers with 1T/1T$^{\prime}$ phase lack spontaneous polarization due to inversion symmetry. In this work, we have constructed the $\pi$-bilayer structures for transition metal dichalcogenides ($M$Te$_2,M =$ Pt, Pd, and Ni) with van der Waals stacking, where two monolayers are related by $C_{2z}$ rotation, and have demonstrated that these $\pi$ bilayers are typical ferroelectric metals (FEMs). The $\pi$-bilayer structure widely exists in nature, such as 1T$^{\prime}$/T$_d$-TMD, $\alpha$-Bi$_4$Br$_4$. The computed vertical polarization of PtTe$_2$ and MoTe$_2$ $\pi$ bilayers are 0.46 and 0.25 pC/m, respectively. We show that the switching of polarization can be realized through interlayer sliding, which only requires crossing a low energy barrier. The interlayer charge transfer is the source of both vertical polarization and metallicity, and these properties are closely related to the spatially extended Te-$p_z$ orbital. Finally, we reveal that electron doping can significantly adjust the vertical polarization of these FEMs in both magnitude and direction. Our findings introduce a class of FEMs, which have potential applications in functional nanodevices such as ferroelectric tunneling junction and nonvolatile ferroelectric memory.