Exploring single-layered SnSe honeycomb polymorphs for optoelectronic and photovoltaic applications

Abstract

Single-layered tin selenide that shares the same structure with phosphorene and possesses intriguing optoelectronic properties has received great interest as a two-dimensional material beyond graphene and phosphorene. Herein, we explore the optoelectronic response of the newly discovered stable honeycomb derivatives (such as $\ensuremath{\alpha}$, $\ensuremath{\beta}$, $\ensuremath{\gamma}$, $\ensuremath{\delta}$, and $\ensuremath{\varepsilon}$) of single-layered SnSe in the framework of density functional theory. The $\ensuremath{\alpha}$, $\ensuremath{\beta}$, $\ensuremath{\gamma}$, and $\ensuremath{\delta}$ derivatives of a SnSe monolayer have been found to exhibit an indirect band gap, however, the dispersion of their band-gap edges demonstrates multiple direct band gaps at a relatively high energy. The $\ensuremath{\varepsilon}$-SnSe, however, features an intrinsic direct band gap at the high-symmetry $\mathrm{\ensuremath{\Gamma}}$ point. Their energy band gaps (0.53, 2.32, 1.52, 1.56, and 1.76 eV for $\ensuremath{\alpha}$-, $\ensuremath{\beta}$-, $\ensuremath{\gamma}$-, $\ensuremath{\delta}$-, and $\ensuremath{\varepsilon}$-SnSe, respectively), calculated at the level of the Tran-Blaha modified Becke-Johnson approach, mostly fall right in the visible range of the electromagnetic spectrum and are in good agreement with the available literature. The optical spectra of these two-dimensional (2D) SnSe polymorphs (besides $\ensuremath{\beta}$-SnSe) are highly anisotropic and possess strictly different optical band gaps along independent diagonal components. They show high absorption in the visible and UV ranges. Similarly, the reflectivity, refraction, and optical conductivities inherit strong anisotropy from the dielectric functions as well and are highly visible-UV polarized along the cartesian coordinates, showing them to be suitable for optical filters, polarizers, and shields against UV radiation. Our investigations suggest these single-layered SnSe allotropes as a promising 2D material for next-generation nanoscale optoelectronic and photovoltaic applications beyond graphene and phosphorene.