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Symmetry and dimensionality are essential factors defining lattice dynamics and conductivity (κ). Here, we critically examine these via ab initio Boltzmann transport applied to single chain and bulk electride Ba3N and Ba3NX (X=Sb,Bi). Chiral phonons in 1D chains obey new symmetry-based scattering rules that limit thermal resistance. Weak chain coupling breaks these in the bulk, giving lower κ and large κ anisotropy. Curiously, intercalation of large X atoms binds chains more strongly, reducing the volume, yet gives lower κ and transforms the electronic behavior. Insights developed here can be more generally applied to other materials and provide novel avenues for predictive materials design.

physical review. b./physical review. b

Symmetry-driven phonon chirality and transport in one-dimensional and bulk <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi mathvariant="normal">B</mml:mi><mml:msub><mml:mi mathvariant="normal">a</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mi mathvariant="normal">N</mml:mi></mml:mrow></mml:math> -derived materials

Symmetry-driven phonon chirality and transport in one-dimensional and bulk Ba3N -derived materials