First-principles studies on the structural, electronic, and optical properties of 2D transition metal dichalcogenide...

Van der Waals heterobilayers formed by vertically stacked two-dimensional materials could be a viable candidate for optoelectronics. This study carried out first-principles calculations to study the geometrical, electronic and optical properties of heterobilayers consisting transition metal dichalcogenide (TMDC) SnSe₂and Janus TMDCs ZrSSe and SnSSe. Eight possible configurations SeSnSe-SSnSe (I), SeSnSe-SeSnS (II), SeSnSe-SZrSe (III), SeSnSe-SeZrS (IV), SSnSe-SZrSe (V), SSnSe-SeZrS (VI), SeSnS-SZrSe (VII) and SeSnS-SeZrS (VIII) are dynamically, thermally, energetically and mechanical stable. Six configurations, (I, II, III, IV, V and VI) have indirect band gaps with type-II band alignments, enhancing carrier lifetime an essential feature for potential applications in photovoltaic and nanoelectronics devices. In contrast, VII and VIII have indirect band gap with a type-I band alignment, facilitating efficient recombination of electron-hole pairs under high irradiation. All heterobilayers demonstrated significant optical absorption in the visible region. These findings highlight the potential utilization of heterobilayers in electronic and optoelectronic devices.