Synthesis, crystal structure, optical property and theoretical studies of a noncentrosymmetric telluromolybdate CoTeMoO6

Recent advances in tellurite molybdate/tungstate crystals

“…49 Since then, the crystal growths of β-BTW, α-BTW, α-BTM, MTM, CsTM, and CsTW by Tao's group, 24,43,45,48,50,51 NTW by Halasyamani's group, 52 Na 2 Te 3 Mo 3 O 16 by Shen's group, 53 CdTM and ZnTeMoO 6 by Hong's group, 26,27 Ca 3 Te 2 MoO 10 and Ca 3 Te 2 WO 10 by Xia's group, 41 and CoTeMoO 6 and MnTeMoO 6 at Yibin University have been successively reported. 54,55 With the optimization of crystal growth parameters, large-sized and high-quality crystals were successively obtained by our group. The bulk crystals of these tellurite molybdates/tungstates are summarized in Fig.…”

Theoretical investigation on the interaction between groups in LAP crystal and its linear optical properties

“…The VBs lying about between −15 and −10 eV is mainly derived from C-2s2p, and the VBs between −10 and −5 eV mainly come from s and p orbital electrons of various atoms. 32,33 We mainly focused on the Femi energy level because the optical properties of the crystal in the UV and visible spectra are greatly dictated by the states close to the bandgap. 34 The VBs from −5 eV upto the Fermi energy are mainly composed of O-2p and N-2p, and the CBs above the Fermi level (from 5 eV to 6 eV) are derived from C-2p and O-2p, with small mixings of N and H orbital electrons.…”

“…Accordingly, the optical absorption of LAP crystal is mainly ascribed to the electronic transitions between the carboxyl, phosphate and guanidine groups. 33…”