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<p>Copper-substituted lead vanadate hydroxyapatites, Pb<sub>10-x</sub>Cu<sub>x</sub>(VO<sub>4</sub>)<sub>6</sub>(OH)<sub>2</sub> (0 ≤ x ≤ 1) were synthesized and characterized for the first time. X-ray photoelectron spectroscopy indicates charge redistribution from VO<sub>4</sub> units toward the cation sublattice. UV–vis spectra show a marked band gap narrowing upon Cu insertion, but Pb<sub>10-x</sub>Cu<sub>x</sub>(VO<sub>4</sub>)<sub>6</sub>(OH)<sub>2</sub> remains semiconducting. Density-functional calculations (r2SCAN, benchmarked by HSE06) show that spin-polarized, symmetry-broken solutions yield an insulating ground state with reduced gap, consistent with experiment. Together, experiment and theory connect Cu substitution to local distortions, partial charge transfer, and gap narrowing without metallization, clarifying a microscopic picture for tunable electronic and optical responses in Cu-modified lead vanadate apatites.</p> Graphical abstract <p></p>

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Copper substitution in lead vanadate hydroxyapatite: Metallicity, band gap and charge transfer

  • 期刊论文

  • 发表日期：

    2026年4月24日

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  • N. A. Kurgan,
  • V. L. Karbivskyy,
  • I. V. Sukhenko,
  • S. I. Shulyma,
  • O. V. Ivanov

摘要

Copper-substituted lead vanadate hydroxyapatites, Pb10-xCux(VO4)6(OH)2 (0 ≤ x ≤ 1) were synthesized and characterized for the first time. X-ray photoelectron spectroscopy indicates charge redistribution from VO4 units toward the cation sublattice. UV–vis spectra show a marked band gap narrowing upon Cu insertion, but Pb10-xCux(VO4)6(OH)2 remains semiconducting. Density-functional calculations (r2SCAN, benchmarked by HSE06) show that spin-polarized, symmetry-broken solutions yield an insulating ground state with reduced gap, consistent with experiment. Together, experiment and theory connect Cu substitution to local distortions, partial charge transfer, and gap narrowing without metallization, clarifying a microscopic picture for tunable electronic and optical responses in Cu-modified lead vanadate apatites.

Graphical abstract