Investigation of the electronic, linear and second-order nonlinear optical properties for the wide bandgap chalcopyrite ternary nitrides

Abstract

We present the results of the ab initio calculated electronic properties, first and second harmonic generation for the A(II)B(IV) N(2), (A(II)=Be, B(IV)=C, Si, Ge) compounds with chalcopyrite structure performed using the Linear Augmented Slater-Type Orbitals (LASTO) method. The second-order optical susceptibilities as functions of frequency for A(II)B(IV)N(2) are also presented. Specifically, we study the relation between the structural properties and the optical responses. Our electronic band structure and density of states (PDOS) analysis reveal that the underestirnate bandgaps of these chalcopyrite A(II)B(IV)N(2) are wide enough (from 4eV to 6eV), direct transition and mainly located at F-point. Calcultion results show this new category wide-bandgap ternary nitrides has potential applications in optoelectronics.