Several two-dimensional (2D) materials have been synthesized experimentally, but many theoretically predicted 2D materials are yet to be synthesized. Here, we will review a density-functional theory based framework to enable high-throughput screening of suitable substrates for the stabilization and functionalization of 2D layers. A Materials Project based open source python tool, MPInterfaces, based on this framework, is being developed to automate the search of suitable substrates as well as to characterize their effect on the structural and electronic properties of 2D materials. Lattice-matching, symmetry-matching, substrate surface termination, configuration sampling, substrate induced structural distortion and doping estimation algorithms are being developed and will be described in this article. This computational tool will be employed to identify suitable substrates for scores of technologically relevant 2D materials, leading to acceleration of their synthesis and application, and more efficient use of experimental resources.
Arunima K. Singh, Kiran Mathew, Albert V. Davydov, Richard G. Hennig, and Francesca Tavazza, "High throughput screening of substrates for synthesis and functionalization of 2D materials," Proc. SPIE 9553, Low-Dimensional Materials and Devices, 955316 (Presented at SPIE Nanoscience + Engineering: August 14, 2015; Published: 26 August 2015); https://doi.org/10.1117/12.2192866.
Conference Presentations are recordings of oral presentations given at SPIE conferences and published as part of the proceedings. They include the speaker's narration with video of the slides and animations. Most include full-text papers. Interactive, searchable transcripts and closed captioning are now available for 2018 presentations, with transcripts for prior recordings added daily.
Search our growing collection of more than 16,000 conference presentations, including many plenaries and keynotes.