Thermal Boundary Resistance: A Review of Molecular Dynamics Simulations and Other Computational Methods

Continued miniaturization of microelectronics has led to increased energy and interface density within those electronics. With each new interface, a new thermal resistor is created, preventing heat from efficiently escaping the device. This is such a problem that Kapitza resistance or thermal boundary resistance is now the dominant cause of thermal resistance in most microelectronics. Thermal boundary resistance has been studied extensively. However, thermal boundary resistance remains poorly understood. In this review, the existing literature is critically looked at, focusing on molecular dynamic simulations of the Si/Ge interface, which has become the de facto standard against which most other methods and systems are compared. As such, the volume of literature available on this system is considerably larger than any other, and the depth of analysis that can be performed is far greater. A research strategy for the field is presented to maximize progress in controlling Kapitza resistance. It is proposed that benchmark systems need to be found so that calculations can be properly verified, and that the size effects on Kapitza resistance need to be fully characterized. Finally, strong evidence is presented that first‐principles calculations offer the best chances for meaningful future progress, preferably with anharmonic contributions intact.