<p>Two-dimensional (2D) metallic systems with intrinsically low lattice thermal conductivity are rare, yet they are of great interest for next-generation energy and electronic technologies. Here, we present a comprehensive first-principles investigation of monolayer tin telluride (SnTe<InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(_2\)</EquationSource> </InlineEquation>) in its 1T (CdI<InlineEquation ID="IEq5"> <EquationSource Format="TEX">\(_2\)</EquationSource> </InlineEquation>-type, <InlineEquation ID="IEq6"> <EquationSource Format="TEX">\(P\bar{3}m1\)</EquationSource> </InlineEquation>) structure. Our calculations establish its energetic and dynamical stability, confirmed by large cohesive (10.9 eV/atom) and formation (− 4.06 eV/atom) energies and a phonon spectrum free of imaginary modes. The electronic band structure reveals metallicity arising from strong Sn–Te <i>p</i> orbital hybridization. Most importantly, phonon dispersion analysis uncovers a microscopic origin for the ultralow lattice thermal conductivity: the heavy mass of Te atoms, weak Sn–Te bonding, and flat acoustic branches that yield exceptionally low and anisotropic group velocities (<InlineEquation ID="IEq7"> <EquationSource Format="TEX">\(\sim 5.0\times 10^3\)</EquationSource> </InlineEquation> m/s), together with the absence of a phonon bandgap that enhances Umklapp scattering. These features converge to suppress phonon-mediated heat transport. Complementary calculations of the optical dielectric response and joint density of states reveal pronounced interband transitions and a plasmonic resonance near 4.84 eV, suggesting additional optoelectronic opportunities. These findings establish monolayer SnTe<InlineEquation ID="IEq8"> <EquationSource Format="TEX">\(_2\)</EquationSource> </InlineEquation> as a 2D material whose vibrational softness naturally enforces ultralow lattice thermal conductivity, underscoring its potential for thermoelectric applications.</p>

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Microscopic insights to the ultralow thermal conductivity of monolayer 1T-SnTe2

  • Kemal Aziz,
  • John E. Ekpe,
  • Augustine O. Okekeoma,
  • Stanley O. Ebuwa,
  • Sylvester M. Mbam,
  • Shedrack Ani,
  • Malachy N. Asogwa,
  • Richard A. Mangluhut,
  • Anthony C. Iloanya,
  • Fabian I. Ezema,
  • Chinedu E. Ekuma

摘要

Two-dimensional (2D) metallic systems with intrinsically low lattice thermal conductivity are rare, yet they are of great interest for next-generation energy and electronic technologies. Here, we present a comprehensive first-principles investigation of monolayer tin telluride (SnTe \(_2\) ) in its 1T (CdI \(_2\) -type, \(P\bar{3}m1\) ) structure. Our calculations establish its energetic and dynamical stability, confirmed by large cohesive (10.9 eV/atom) and formation (− 4.06 eV/atom) energies and a phonon spectrum free of imaginary modes. The electronic band structure reveals metallicity arising from strong Sn–Te p orbital hybridization. Most importantly, phonon dispersion analysis uncovers a microscopic origin for the ultralow lattice thermal conductivity: the heavy mass of Te atoms, weak Sn–Te bonding, and flat acoustic branches that yield exceptionally low and anisotropic group velocities ( \(\sim 5.0\times 10^3\) m/s), together with the absence of a phonon bandgap that enhances Umklapp scattering. These features converge to suppress phonon-mediated heat transport. Complementary calculations of the optical dielectric response and joint density of states reveal pronounced interband transitions and a plasmonic resonance near 4.84 eV, suggesting additional optoelectronic opportunities. These findings establish monolayer SnTe \(_2\) as a 2D material whose vibrational softness naturally enforces ultralow lattice thermal conductivity, underscoring its potential for thermoelectric applications.