CDS&E: Simulation- and Data-driven Search for Cross-dimensional Materials Interfaces to Enhance Heat Transfer

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NONTECHNICAL SUMMARYThe Division of Materials Research and the Chemical, Bioengineering, Environmental, and Transport Systems Division jointly fund this award, which supports theoretical and computational research and education on the properties of thin two-dimensional (2D) materials. With the rise of nanotechnology, reliable quantum simulations to supplement experimental investigations of emerging materials are becoming increasingly important: they accelerate the development of quantum technologies and their impacts to the global economy. The project addresses critical issues surrounding heat dissipation from hot spots in next-generation electronics based on 2D materials. Thermal management is important for cooling dense nanoelectronic circuits built from 2D materials in order to maintain optimal performance. With further reduction in device size and dimensionality, a crucial bottleneck for heat removal in 2D-based devices is the thermal pathway from the 2D layer into the 3D substrate supporting it. In order to achieve reliable device performance, it is imperative that the thermal resistance between 2D materials and various substrates be well characterized and that new solutions for boosting heat transfer are discovered. Since heat is transmitted via vibrations of the atomic lattice, understanding the unique vibrational properties of 2D materials will complement existing electronics applications and enable better performance through efficient thermal management.The research team will develop, validate, and openly share a platform of computational simulation tools as well as materials-property data sets for the thermal boundary conductance between many 2D materials and 3D substrates combinations. In addition, the PIs will train and mentor students through a multidisciplinary program covering materials science, computing, and engineering, and will present summer outreach activities on thermoelectric energy conversion to high-school students through the Summer Engineering Institute at the University of Massachusetts.TECHNICAL SUMMARYThe Division of Materials Research and the Chemical, Bioengineering, Environmental, and Transport Systems Division jointly fund this award, which supports theoretical and computational research and education on the properties of thin two-dimensional (2D) materials. Comprehensive and predictive first-principles modeling is required to gain a more complete understanding of the transfer of energy across interfaces between materials of dissimilar dimensionality, in order to guide the design of a broad range of next-generation thermal-management materials. The proposed work will develop simulation tools and data sets for the transfer of thermal energy at nanostructured cross-dimensional interfaces between atomic mono- and few-layer two-dimensional materials and three-dimensional substrates. The research team will develop and validate a suite of predictive numerical simulation tools for capturing the vibrational degrees of freedom, grounded in the fundamental theory behind the transfer of thermal energy at nanostructured interfaces. The PIs will perform state-of-the-art density functional theory (DFT) and time-dependent DFT calculations of electronic and vibrational structure of 2D-3D interfaces, coupled with Monte Carlo simulation of phonon transport across the interface.This work will deepen our understanding of the role of interface structure, composition, and dimensionality on the vibrational properties and phonon transport, and identify ways to improve it. These contributions will enable wider adoption of 2D materials in nanoelectronic devices and sensing applications, which are currently hampered by our limited understanding of how to systematically improve the heat management at interfaces between 2D materials and their 3D substrates/environment. The results will enable better thermal interface pairing, utilizing combinations of atomic monolayers with selected vibrational properties and composition tuned to match the surface vibrational modes of the substrate and to maximize thermal boundary conductance for thermal management applications. The PIs will propose ways to further improve the thermal boundary conductance by patterning of coating the surface of the substrate with thin films or low-dimensional nanostructures in order to better match the vibrational modes of the 2D layer and thus improve heat transfer. Publicly shared datasets will enable device designers to select 2D-3D materials combinations with specific interfacial properties needed for their applications, such as for heat removal from nanoelectronic devices and sensors built out of 2D materials.The research team will develop, validate, and openly share a platform of computational simulation tools as well as materials-property data sets for the thermal boundary conductance between many 2D materials and 3D substrates combinations. In addition, the PIs will train and mentor students through a multidisciplinary program covering materials science, computing, and engineering, and will present summer outreach activities on thermoelectric energy conversion to high-school students through the Summer Engineering Institute at the University of Massachusetts.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.