Design of SHG materials with mid-infrared transparency based on genetic engineering for Ba2BiInA5 (A = Se, Te)

We have employed genetic engineering through a four-step roadmap to design second-harmonic generation materials with infrared transparency. Firstly, we constructed virtual crystals of Ba(2)BiInA(5) (A = Se, Te) using the genome BiA(5) pyramid and InA(4) tetrahedron. We then carried out reliable predictions of the crystal structures and revealed the asymmetric central group of these crystal compounds. Thirdly we carried out ab initio computations of the band structures and simulations of the optical properties. We surveyed the nonlinear optical figure of merit for the optical transparent range and the SHG parameters for these crystals. Finally, we provide evidence for the predictions by experimental synthesis, crystal structural determinations and optical measurements for the Ba2BiInSe5 compound.