Electronic band structure and exciton properties of $Pna2_1$ CaSnN$_2$

Abstract

The electronic band structure of CaSnN$_2$ in the wurtzite-based $Pna2_1$ structure is calculated using the Quasiparticle Self-consistent (QS)GW$^{BSE}$ method, including ladder diagrams in the screened Coulomb interaction W$^{BSE}$ and is found to have a direct gap of 2.59 eV at Γ, which corresponds to blue light wavelength of 478 nm and makes it an attractive candidate for sustainable blue light-emitting diodes (LEDs), avoiding Ga and In. The valence band splitting is analyzed in terms of symmetry labeling, and the effective mass tensor is calculated for several bands at Γ. The valence band maximum has a1 symmetry and gives allowed transitions to the conduction band minimum for light polarized along the {\bf c}-direction. While this is unfavorable for light emission with transverse electric (TE) or s-polarization from the basal plane, this would not be an impediment if another surface other than the basal plane is used. Furthermore, the crystal field splitting between the $a_1$ and $b_1$ states, corresponding to polarizations along {\bf c} and {\bf a} respectively, reverses under an applied uniaxial tensile strain of 3.7% along the {\bf c} direction, which might occur under biaxial compressive strain in the basal plane. The optical dielectric function, including electron-hole interaction effects is also reported, and the excitons are analyzed, including several dark excitons.