Geometrically asymmetric BC3 monolayer as a thermal diode: a molecular dynamics study


Yousefi F. Farzadian O. Shafiee M.
13 October 2025Institute of Physics

Nanotechnology
2025#36Issue 41

In this study, we employ non-equilibrium molecular dynamics simulations to investigate the unique thermal transport properties of an asymmetric BC 3 monolayer. We demonstrate the existence of infinite thermal rectification, wherein heat flows preferentially in one direction with complete suppression in the reverse, mimicking the behavior of an electrical diode. This phenomenon is attributed to the negative thermal conductivity that arises below a critical temperature difference, referred to as the transition point, where the heat counterintuitively flows from the cold reservoir to the hot one. Furthermore, the system exhibits a spontaneous heat current, allowing persistent heat flow even in the absence of an applied temperature gradient. These remarkable behaviors suggest promising applications in passive cooling, fuel-free refrigeration, and thermal logic devices. We further analyze the impact of geometric and thermal parameters, including length, width, and temperature, on the system’s heat conduction and rectification performance. To explain the underlying mechanisms, we propose an analytical model based solely on geometric asymmetry, which shows excellent agreement with our simulation results. Overall, our findings establish the BC 3 monolayer as a promising platform for efficient nanoscale thermal control.

BC3 monolayer , molecular dynamics , negative thermal conductivity , spontaneous heat current , thermal diode , thermal rectification

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Department of Electrical and Computer Engineering, Nazarbayev University, Astana, 010000, Kazakhstan
Energetic Cosmos Laboratory, Nazarbayev University, Astana, 010000, Kazakhstan
Department of Physics, School of Sciences and Humanities, Nazarbayev University, Astana, 010000, Kazakhstan

Department of Electrical and Computer Engineering
Energetic Cosmos Laboratory
Department of Physics

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