Scholarlink

Context <p>Perovskite hydrides are promising candidates for optoelectronic and hydrogen-related technologies, where B-site substitution offers an effective route to tune functional properties. We investigate BaNaH<sub>3</sub>X (X = Ni, Pd, Pt) to clarify how moving down Group 10 modifies structure–property relationships relevant to light harvesting and charge transport. All three compounds are predicted to be stable in the hexagonal P6₃/mmc phase with systematic lattice expansion from Ni to Pt. Hybrid-functional (HSE06) calculations show an indirect band gap of 1.43 eV for BaNaH<sub>3</sub>Ni and wider gaps of 2.51 eV and 2.43 eV for BaNaH<sub>3</sub>Pd and BaNaH<sub>3</sub>Pt, respectively, accompanied by broader band dispersion, lower carrier effective masses, and higher estimated mobilities. The calculated optical response reveals strong visible–UV absorption, large refractive indices, energy-loss peaks near 11–12 eV, and low reflectivity over the solar-relevant range, identifying BaNaH<sub>3</sub>Ni as a high-index hydride and BaNaH<sub>3</sub>Pd/Pt as attractive candidates for UV/visible optoelectronic applications.</p> Methods <p>First-principles density-functional theory (DFT) calculations were carried out using CASTEP. Structural optimization and ground-state properties employed GGA-PBE with OTFG norm-conserving pseudopotentials, a 500 eV plane-wave cutoff, and a Monkhorst–Pack 6 × 6 × 6 k-point mesh. Band gaps were refined using the HSE06 hybrid functional. Carrier effective masses were extracted from the converged band structures, and frequency-dependent dielectric functions and derived optical quantities were computed within the independent-particle approximation for the optimized geometries.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Tuning optoelectronic properties in BaNaH3X (X = Ni, Pd, Pt) perovskite hydrides: a DFT-based analysis

  • 期刊论文

  • 发表日期：

    2026年1月13日

查看全文
  • Abdelmounaim Laassouli,
  • Mohamed Karouchi,
  • Abdelkebir Ejjabli,
  • Hamza Errahoui,
  • Aymane El Haji,
  • Youssef Lachtioui,
  • Omar Bajjou

摘要

Context

Perovskite hydrides are promising candidates for optoelectronic and hydrogen-related technologies, where B-site substitution offers an effective route to tune functional properties. We investigate BaNaH3X (X = Ni, Pd, Pt) to clarify how moving down Group 10 modifies structure–property relationships relevant to light harvesting and charge transport. All three compounds are predicted to be stable in the hexagonal P6₃/mmc phase with systematic lattice expansion from Ni to Pt. Hybrid-functional (HSE06) calculations show an indirect band gap of 1.43 eV for BaNaH3Ni and wider gaps of 2.51 eV and 2.43 eV for BaNaH3Pd and BaNaH3Pt, respectively, accompanied by broader band dispersion, lower carrier effective masses, and higher estimated mobilities. The calculated optical response reveals strong visible–UV absorption, large refractive indices, energy-loss peaks near 11–12 eV, and low reflectivity over the solar-relevant range, identifying BaNaH3Ni as a high-index hydride and BaNaH3Pd/Pt as attractive candidates for UV/visible optoelectronic applications.

Methods

First-principles density-functional theory (DFT) calculations were carried out using CASTEP. Structural optimization and ground-state properties employed GGA-PBE with OTFG norm-conserving pseudopotentials, a 500 eV plane-wave cutoff, and a Monkhorst–Pack 6 × 6 × 6 k-point mesh. Band gaps were refined using the HSE06 hybrid functional. Carrier effective masses were extracted from the converged band structures, and frequency-dependent dielectric functions and derived optical quantities were computed within the independent-particle approximation for the optimized geometries.