Abstract
The BeCN2 and BeSiN2 compounds with the non-centrosymmetric chalcopyrite structure have been investigated by means of ab-initio density functional theory calculations. The electronic structures, the linear optical properties (dielectric constant, refractive index), non-linear optical quadratic (NLO) coefficients and elastic constants are calculated and commented. Moreover, birefringence phase-matching conditions for some frequencies have been examined for second harmonic generation (SHG). Indeed, BeCN2 can double frequencies in the range between 0.2 and 1.05 eV by realizing type II phase matching, as well as it can double 1.17eV (1.064 μm) frequency to generate a green light (0.532 μm) by realizing the condition of type I phase matching with nonlinear optical coefficient d14 ≈ (16 and 4.5) × (d14)KDP for (BeCN2, BeSiN2).
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