Abstract
We have investigated the influence of the oxygen vacancy on the linear and nonlinear optical properties and the microscopic first hyperpolarizability of asymmetric Pb7O(OH)3(CO3)3(BO3).
Highlights
Developing highly efficient nonlinear optical (NLO) crystals for ultra-violet and deep-ultra-violet applications is important for laser spectroscopy and laser processing, including lasertailoring of molecules and optical triggering
The valence band maximum (VBM) of I and in O-deficient Pb7(OH)3(CO3)3(BO3) (II) is located at the center (G) of the BZ, while the conduction band minimum (CBM) of I is situated between G and A points of BZ, resulting in an indirect energy band gap of 3.34 eV (PBE-GGA) and 3.56 eV
The CBM of II is located at G of the BZ, resulting in a direct band gap of 1.10 eV (PBE-GGA) and 1.61 eV
Summary
Developing highly efficient nonlinear optical (NLO) crystals for ultra-violet and deep-ultra-violet applications is important for laser spectroscopy and laser processing, including lasertailoring of molecules and optical triggering. Borate crystals are found to be extremely useful for solid state ultra-violet lasers.[1,2,3] The nonlinear optical properties of oxoborate materials have been reported and found to be comparable to those of b-BaB2O4 (BBO) for second harmonic generation (SHG).[4] It has been reported that the B atom has two types of hybridized orbitals, the planar sp[2] and the three-dimensional sp[3], to coordinate three or four oxygen atoms forming BO33À, BO34À or BO45À clusters. This has a profound effect on the electronic structure, linear and nonlinear optical properties and needs to be studied
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