Intrinsic spin, valley and piezoelectric polarizations in room-temperature ferrovalley Janus TiXY (XY = SCl and SeBr) monolayers

Abstract

Two-dimensional room-temperature Janus ferrovalley semiconductors with large spin, valley and piezoelectric polarizations provide fertile platforms for designing multifunctional nanodevices. Little research has been reported to date on such materials. Here, using first-principles calculations, we predict two dynamically stable Janus titanium chalcohalide (TiSCl and TiSeBr) monolayers, which are excellent piezoelectric ferrovalley semiconductors with in-plane magnetization and high magnetic transition temperatures (738 and 884 K). When an extrinsic magnetic field is used to force the magnetization along the out-of-plane direction, a large valley polarization (64 and 146 meV) can be generated in the highest valence band with a large spin–orbit coupling by the breaking of time-reversal and space-inversion symmetry, which can be further clarified by a two-band k·p model. This robust valley-contrasting physics characterized by the valley-dependent Berry curvature leads to the anomalous valley Hall effect. It can be observed by suitable hole doping or light irradiation under an in-plane electric field. Besides, we find that the missing mirror symmetry results in giant out-of-plane piezoelectric polarization (2.05 and 2.04 pm V⁻¹). These outstanding properties give the Janus TiSCl and TiSeBr monolayers potential for a wide variety of applications in nanoelectronics, spintronics, valleytronics, piezoelectrics and other demanding areas.