The second-harmonic generation (SHG) coefficients of 12 nonlinear optical chalcopyrites, ( = Zn, Cd; = Si, Ge, Sn; = P, As) were calculated by first-principles methods to find that given the primitive cell volume and the band gap of , the SHG coefficients of increase almost linearly with increasing value of /. This suggests that a noncentrosymmetric crystal has a large SHG response when it consists of large atoms, leading to a small band gap.
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| http://dx.doi.org/10.1021/acs.inorgchem.9b01368 | DOI Listing |
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