Study on Mechanism of Quasi-Casimir Coupling Driven Extreme Near-Field Heat Transfer in Two-Dimensional Indium Selenide

Extreme near-field heat transfer is a key fundamental issue in the thermal management of two-dimensional semiconductor devices and is of considerable importance for understanding nonconventional thermal transport in low-dimensional systems. Within nanogaps, in addition to near-field radiation, quasi-Casimir coupling arising from intermolecular interactions can induce heat transfer across the nanogaps and interfacial thermal resonance in bulk materials. However, the underlying mechanisms governing gap-dependent thermal transport in two-dimensional van der Waals materials has not yet been systematically clarified. This project focuses on indium selenide (InSe) nanofilms, a representative two-dimensional polar material featuring high carrier mobility and strong polarization characteristics. Using first-principles data-driven machine-learning potentials in combination with nonequilibrium molecular dynamics simulations, the project aims to elucidate the mechanisms of extreme near-field heat transfer in InSe nanofilms. By constructing controllable nanogap models and employing local heat flux decomposition, the respective contributions of long-range and short-range interactions to heat flux will be quantitatively resolved and regime classification criterion will be established. By further tuning atomic termination configurations, the project will reveal how variations in interfacial coupling strength regulate thermal transport channels, thereby developing structure-based design principles for passive thermal management. In addition, external electric fields will be introduced to clarify the nonlinear dependence of interfacial thermal conductance on the strength and direction of electric field, enabling active thermal management. This project will establish a mechanistic framework for quasi-Casimir coupling driven heat transfer across nanogaps in two-dimensional van der Waals materials, thereby providing a solid theoretical foundation for the industrial application of thermal management in high power density chips.