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<p>A DFT study dives into the unique characteristics of Terylene quantum dots (Terylene-QDs), uncovering their structural, optical, and nonlinear properties using advanced precise methods (DFT-GGA-PW91) rooted in CASTEP software. Terylene–QDs system was modelled using a cubic supercell of approximately 18 Å, with vacuum padding of 12 Å along the z-axis to minimize artificial interactions under periodic boundary conditions. Structural optimization revealed a transformation from bulk triclinic phase to an orthorhombic with high crystallinity (98.91%), highlighting influence of quantum confinements. Terylene–QDs exhibits a tuneable optoelectronic behaviour with a dual-offsets (Direct<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11082_2025_8362_Article_IEq1.gif" Format="GIF" Height="6" Rendition="HTML" Resolution="72" Type="Linedraw" Width="20" /> </InlineMediaObject> <EquationSource Format="TEX">\(\:\to\:\)</EquationSource> </InlineEquation>3.32 eV&amp; Indirect<InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11082_2025_8362_Article_IEq1.gif" Format="GIF" Height="6" Rendition="HTML" Resolution="72" Type="Linedraw" Width="20" /> </InlineMediaObject> <EquationSource Format="TEX">\(\:\to\:\)</EquationSource> </InlineEquation>1.84&#xa0;eV), strong dielectric (5.72) and plasmonic (<InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11082_2025_8362_Article_IEq3.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="155" /> </InlineMediaObject> <EquationSource Format="TEX">\(\:{\omega\:}_{p}=1.35\times\:{10}^{14}\:\text{H}\text{z})\)</EquationSource> </InlineEquation> responses. Such features make <InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11082_2025_8362_Article_IEq4.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="128" /> </InlineMediaObject> <EquationSource Format="TEX">\(\:Terylene-QDs\)</EquationSource> </InlineEquation> highly revolutionize quantum confinement effects upon forthcoming optoelectronics and photonics era.</p>

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First-principles (DFT) investigation for structural, optical, and nonlinear responses for terylene quantum dots; new insights unleashed

  • 期刊论文

  • 发表日期：

    2025年8月5日

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  • S. R. Mokhtar,
  • M. A. M. El-Mansy,
  • M. S. El-Bana

摘要

A DFT study dives into the unique characteristics of Terylene quantum dots (Terylene-QDs), uncovering their structural, optical, and nonlinear properties using advanced precise methods (DFT-GGA-PW91) rooted in CASTEP software. Terylene–QDs system was modelled using a cubic supercell of approximately 18 Å, with vacuum padding of 12 Å along the z-axis to minimize artificial interactions under periodic boundary conditions. Structural optimization revealed a transformation from bulk triclinic phase to an orthorhombic with high crystallinity (98.91%), highlighting influence of quantum confinements. Terylene–QDs exhibits a tuneable optoelectronic behaviour with a dual-offsets (Direct \(\:\to\:\) 3.32 eV& Indirect \(\:\to\:\) 1.84 eV), strong dielectric (5.72) and plasmonic ( \(\:{\omega\:}_{p}=1.35\times\:{10}^{14}\:\text{H}\text{z})\) responses. Such features make \(\:Terylene-QDs\) highly revolutionize quantum confinement effects upon forthcoming optoelectronics and photonics era.