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Updated: Aug 5, 2026
Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
Published on: May 23, 2018
First-Principles High-Throughput Screening Combined with Experimental Synthesis to Find Vanadate Nonlinear Optical
Xiaomin Zhang1, Lingying Duan1, Dongxue Sun1
1College of Chemistry and Materials Science, Institute of Life Science and Green Development, Key Laboratory of Medicinal Chemistry and Molecular Diagnosis of the Ministry of Education, Chemical Biology Key Laboratory of Hebei Province, State Key Laboratory of New Pharmaceutical Preparations and Excipients, Hebei University, Baoding 071002, China.
Abstract:
Nonlinear optical (NLO) materials that can achieve frequency conversion and coherent light emission have garnered significant interest owing to their promising applications in laser technology and advanced photonic systems. In this study, the first-principles high-throughput screening pipeline (FHSP) was employed to systematically explore nonlinear optical materials within vanadate-based systems. A total of 204 vanadates were calculated in the Inorganic Crystal Structure Database (ICSD). Eventually, BiCa2VO6 was screened out and synthesized by a traditional high-temperature solid-state method. BiCa2VO6 exhibits an outstanding second harmonic generation (SHG) response (11.2 × KDP@1064 nm and 1.67 × AGS@2.09 μm), a wide band gap (3.25 eV), and a suitable birefringence (0.123@1064 nm). The work provides a complete perspective for vanadate as a nonlinear optical material and serves as a valuable reference for future research.
