A first-principles study on the electronic, piezoelectric, and optical properties and strain-dependent carrier mobility of Janus TiXY (X ≠ Y, X/Y = Cl, Br, I) monolayers

Abstract

Janus transition metal dichalcogenide monolayers (TMDs) have attracted wide attention due to their unique physical and chemical properties since the successful synthesis of the MoSSe monolayer. However, the related studies of Janus monolayers of transition metal halides (TMHs) with similar structures have rarely been reported. In this article, we systematically investigate the electronic properties, piezoelectric properties, optical properties, and carrier mobility of new Janus TiXY (X ≠ Y, X/Y = Cl, Br, I) monolayers using first principles calculations for the first time. These Janus TiXY monolayers are thermally, dynamically, and mechanically stable, and their energy bands near the Fermi level (E_F) are almost entirely contributed by the central Ti atom. Besides, the Janus TiXY monolayers exhibit excellent in-plane and out-of-plane piezoelectric effects, especially with an in-plane piezoelectric coefficient of ∼4.58 pm V⁻¹ for the TiBrI monolayer and an out-of-plane piezoelectric coefficient of ∼1.63 pm V⁻¹ for the TiClI monolayer, suggesting their promising applications in piezoelectric sensors and energy storage applications. The absorption spectra of Janus TiXY monolayers are mainly distributed in the visible and infrared regions, implying that they are fantastic candidates for photoelectric and photovoltaic applications. The obtained carrier mobilities revealed that TiXY monolayers are hole-type semiconductors. Under uniaxial compressive strain, the hole mobilities of these monolayers are gradually improved, indicating that TiXY monolayers have potential applications in the field of flexible electronic devices.