Guanidinium Vanadate [C(NH2)3]3VO4·2H2O Revealing Enhanced Second-Harmonic Generation and Wide Band Gaps.

A new guanidinium-templated vanadate, [C(NH2)3]3VO4·2H2O, has been synthesized in a phase-pure form. It crystallizes in a noncentrosymmetric polar space group, Cc, and the crystal structure is built upon a framework of guanidinium, vanadate tetrahedra, and water molecules linked by hydrogen bonds. Notably, optical measurements reveal that the material exhibits an approximately 9.6-fold enhancement in second-harmonic generation efficiency compared to its phosphate analogue. The enhancement can be attributed to the increased geometrical distortion of the VO4 tetrahedra. Furthermore, we found that the coordination number of the central vanadium atom significantly affects the optical band gaps. Among various coordination numbers, the 4-coordinate VO4 tetrahedra are found to be more favorable for widening the optical band gap of materials compared to the 5- and 6-coordinate vanadium polyhedra, as demonstrated by this work.

• Publication year

  2024

• Venue

  Inorganic Chemistry

• Publication date

  2024-02-05

• Fields of study

  Chemistry, Medicine, Materials Science, Physics

• Identifiers
  DOI 10.1021/acs.inorgchem.3c04484PMID 38315816
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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