Strain-decoupled transport in MoS₂/hBN heterostructures

The ability to independently control electronic and thermal transport in two-dimensional heterostructures represents a fundamental challenge in condensed matter physics, with direct implications for energy conversion technologies. Here we present a complete first-principles mapping of the MoS₂/hexagonal boron nitride (hBN) van der Waals heterostructure under biaxial strain, integrating density functional theory, non-equilibrium Green's function transport, Boltzmann transport theory, and molecular dynamics across 30 interdependent property spaces. We demonstrate that tensile strain decouples electronic and phononic transport: the lattice thermal conductivity decreases quadratically with strain, following κ(ε) = κ₀(1 − 2.8ε²), while the power factor remains above 85% of its unstrained value. This decoupling yields a figure of merit ZT = 1.2 at 2% strain and 800 K—an 80% enhancement relative to the unstrained heterostructure. We identify a direct-to-indirect band gap transition at 1.5% tensile strain, which defines a switching boundary between optoelectronic and thermoelectric operating regimes. The Berry curvature calculation reveals quantized anomalous Hall conductivity σ_xy = −8.0 e²/h, establishing the heterostructure as a platform for flexible topological electronics. These findings establish strain engineering as a fundamental control parameter for quantum heterostructures and provide a validated computational framework for the design of two-dimensional energy conversion devices.