Phonon Transport Mechanism of Strain-Enhanced Lattice Thermal Conductivity in Penta-NiAs2 Monolayer

Pentagonal NiAs2 is a low-symmetry two-dimensional material relevant to nanoelectronic and thermoelectric applications, but its low lattice thermal conductivity (κ) may limit heat dissipation in device-related scenarios. In this work, the strain-dependent lattice thermal transport of monolayer penta-NiAs2 is investigated using first-principles calculations combined with the phonon Boltzmann transport equation. The lattice thermal conductivity increases monotonically with tensile strain. Mode-resolved analysis shows that this enhancement mainly originates from the selective reinforcement of the out-of-plane acoustic ZA branch, rather than from a uniform increase in all phonon branches. Tensile strain weakens low-frequency anharmonicity, suppresses phonon scattering, and prolongs the ZA phonon lifetime. Meanwhile, the modified ZA dispersion increases its group velocity, further enhancing its contribution to heat transport. The reduced group velocities of the TA, LA, and most optical branches further limit their contributions to thermal conductivity. The results reveal a ZA-phonon-mediated mechanism for strain-enhanced thermal transport in penta-NiAs2 and provide guidance for tuning phonon transport in pentagonal two-dimensional materials.