Strain engineering of nonlinear boron phosphate for phase matching in the ultraviolet region: a first-principles study

Abstract

Borophosphates, particularly BPO4 (BPO) crystals, have attracted attention in laser frequency conversion devices because of their short ultraviolet cutoff edge and relatively large second harmonic generation (SHG) response, which is almost twice as great as that of KH2PO4. However, the birefringence of BPO (approximately 0.005) is too small to satisfy the phase matching condition in the ultraviolet spectral region, restricting the laser output efficiency. Here we systematically examine the influence of mechanical strains on the atomic structure as well as the electronic and optical properties of BPO using first-principles calculations. Interestingly, we find that the birefringence of BPO can be enhanced by ~0.06 through external uniaxial strain along the c-axis. Meanwhile, compressive strain can increase the band gap and SHG coefficients effectively. Refractive-index dispersion is also emphasized in this work. Our results indicate that phase matching in the ultraviolet region (266 nm) can be achieved under −10% strain (3.9 GPa). This investigation is helpful for understanding the structure–property relationship of BPO under strain, and it also indicates its possible use as a promising ultraviolet nonlinear optical crystal.