Tailoring thermal and mechanical properties of InTe membranes through nanoporosity: A molecular dynamics approach

Abstract

Molecular dynamics simulations reveal how nanoporosity (0–20.1%) and temperature critically influence indium telluride (InTe) membranes for nanoelectronic applications. Mechanical properties degrade progressively with porosity: Young’s modulus declines from 43.5 GPa (pristine) by 9.7–37.9% across 2.32–20.1% porosity, while ultimate strength shows anisotropic reduction (21.4–50.0% zigzag, 32.8–61.2% armchair). Thermal conductivity drops 49.5% (40.36 to 20.4 W/m K) at 20.1% porosity due to phonon scattering, yet increases 68.4–85.4% with system length scaling (38 to 152 nm). Temperature induces fracture mode switching from zigzag to armchair propagation and exacerbates phonon-defect interactions. The observed length-dependent thermal enhancement suggests nanostructuring as an effective compensation strategy for porosity-induced losses. This work provides a computational framework for tailoring InTe membranes to specific application requirements, balancing structural integrity against thermal management needs in nanoelectronics and energy conversion devices.