Experimental and theoretical studies of second harmonic generation for Bi2O2[NO3(OH)]

Abstract The structural characteristics and optical properties of bismuth nitrate Bi2O2[NO3(OH)] (BINO) are investigated by experimental in combination with theoretical studies. The BINO crystal was obtained from the hydrothermal growth, and its UV–Vis absorption spectrum was measured. Second harmonic generation (SHG) experiments on powder sample show that BINO is a phase-matchable nonlinear optical crystal with a large powder SHG coefficient of 2.3 pm/V, which is confirmed by the first-principles calculations. Moreover, the structural origin of nonlinear optical effects in BINO is given. Our studies reveal that BINO is a promising SHG crystal in the visible and infrared spectral region.