Effect of atomic substitution and structure on thermal conductivity in monolayers H-MN and T-MN (M = B, Al, Ga).

Finding materials with suitable thermal conductivity ( κ ) is crucial for improving energy efficiency, reducing carbon emissions, and achieving sustainability. Atomic substitution and structural adjustments are commonly used methods. By comparing the κ of two different structures of two-dimensional (2D) IIIA-nitrides and their corresponding carbides, we explored whether atomic substitution has the same impact on κ in different structures. All eight materials exhibit normal temperature dependence, with κ decreasing as the temperature rises. Both structures are single atomic layers of 2D materials, forming M-N bonds, with the difference being that H-MN consists of hexagonal rings, while T-MN consists of tetragonal and octagonal rings. 2D IIIA-nitrides provide a good illustration of the impact of atomic substitution and structure on κ . On a logarithmic scale of κ , it approximates two parallel lines, indicating that different structures exhibit similar trends of κ reduction under the same conditions of atomic substitution. We analyzed the mechanisms behind the decreasing trend in κ from a phonon mode perspective. The main reason for the decrease in κ is that heavier atoms lower lattice vibrations, reducing phonon frequencies. Electronegativity increases, altering bonding characteristics and increasing anharmonicity. Reduced symmetry in complex structures decreases phonon group velocities and enhances phonon anharmonicity, leading to decreased phonon lifetimes. It's noteworthy that we found that atomic substitution and structure significantly affect hydrodynamic phonon transport as well. Both complex structures and atomic substitution simultaneously reduce the effects of hydrodynamic phonon transport. By comparing the impact of κ on two different structures of 2D IIIA-nitrides and their corresponding carbides, we have deepened our understanding of phonon transport in 2D materials. Heavier atomic substitution and more complex structures result in reduced κ and decreased hydrodynamic phonon transport effects. This research is likely to have a significant impact on the study of micro- and nanoscale heat transfer, including the design of materials with specific heat transfer properties for future applications.