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<p>First principles approach is employed to explore the physical aspects of halide double perovskites (HDPs) Cs<sub>2</sub>BScI<sub>6</sub> (<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10971_2025_6816_Article_IEq1.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="55" /> </InlineMediaObject> <EquationSource Format="TEX">\({\rm{B}}={\rm{Rb}}\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi mathvariant="normal">B</mi> <mo>=</mo> <mi mathvariant="normal">Rb</mi> </mrow> </math></EquationSource> </InlineEquation> <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10971_2025_6816_Article_IEq2.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="27" /> </InlineMediaObject> <EquationSource Format="TEX">\({\rm{and}}\)</EquationSource> <EquationSource Format="MATHML"><math> <mi mathvariant="normal">and</mi> </math></EquationSource> </InlineEquation> <InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10971_2025_6816_Article_IEq3.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="22" /> </InlineMediaObject> <EquationSource Format="TEX">\({\rm{Na}}\)</EquationSource> <EquationSource Format="MATHML"><math> <mi mathvariant="normal">Na</mi> </math></EquationSource> </InlineEquation>) using the full-potential linearized augmented plane-waves method including local orbitals. The band structures and density of states are investigated using the GGA-PBEsol approximation. In addition, the Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential, spin-orbit coupling (SOC) effects, and Hubbard U correction (LSDA + U) methods were applied to reveal the direct (3.027, 2.854, and 2.281) eV and indirect (2.745, 2.564, and 2.107) eV bandgaps for Cs<sub>2</sub>RbScI<sub>6</sub> and Cs<sub>2</sub>NaScI<sub>6</sub> respectively. Furthermore, the electron density and Poisson’s ratio confirmed the ionic nature of Cs<sub>2</sub>RbScI<sub>6</sub> and Cs<sub>2</sub>NaScI<sub>6</sub> compounds correspondingly. Moreover, to assess the potential of Na and Rb-based HDPs for optoelectronic applications, various optical parameters are calculated. Moreover, BoltzTraP2 code was employed to investigate the thermoelectric properties within the temperature range of 200–1000 K. The higher values of the Seebeck coefficient, combined with p-type charge mobility and superior ZT values, indicate their potential in thermoelectric generators and automotive technologies.</p> Graphical Abstract <p></p>

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First-principles approach of novel iodine-based double perovskites Cs2BScI6 (where, B = Na and Rb) compounds

  • 期刊论文

  • 发表日期：

    2025年7月12日

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  • Umar Farooq,
  • Wasif ur Rehman,
  • Yong-Long Wang,
  • Breej AlAahir,
  • Refka Ghodhbani

摘要

First principles approach is employed to explore the physical aspects of halide double perovskites (HDPs) Cs2BScI6 ( \({\rm{B}}={\rm{Rb}}\) B = Rb \({\rm{and}}\) and \({\rm{Na}}\) Na ) using the full-potential linearized augmented plane-waves method including local orbitals. The band structures and density of states are investigated using the GGA-PBEsol approximation. In addition, the Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential, spin-orbit coupling (SOC) effects, and Hubbard U correction (LSDA + U) methods were applied to reveal the direct (3.027, 2.854, and 2.281) eV and indirect (2.745, 2.564, and 2.107) eV bandgaps for Cs2RbScI6 and Cs2NaScI6 respectively. Furthermore, the electron density and Poisson’s ratio confirmed the ionic nature of Cs2RbScI6 and Cs2NaScI6 compounds correspondingly. Moreover, to assess the potential of Na and Rb-based HDPs for optoelectronic applications, various optical parameters are calculated. Moreover, BoltzTraP2 code was employed to investigate the thermoelectric properties within the temperature range of 200–1000 K. The higher values of the Seebeck coefficient, combined with p-type charge mobility and superior ZT values, indicate their potential in thermoelectric generators and automotive technologies.

Graphical Abstract