Surface Genome Datasets
Welcome to the CMDLab's data site. Here we provide a web-front to access our research group's computational datasets that predominantly include data pertaining to materials surfaces and interfaces. Currently, our dataset contains the Hetero Data, GWBSE Data, and PBR Data.
To know more about our research, click on any of the below links
Welcome to the CMDLab's Surface Genome database. Here we provide a web-front to access our research group's computational datasets which predominantly involve simulation of materials surfaces and interfaces.
2D Materials Synthesis Dataset The 2D Materials Synthesis dataset (2DMSD) consists of van der Waals corrected density-functional theory computed properties that help in identifying suitable substrates for synthesis of 2D materials and characterize the structural and electronic properties of 2D materials post adsorption on substrates
2D materials are new class of atomically-thin materials that emerged in the last decade. Till date, over 1500 2D materials have been predicted through first-principles simulations, but, only 4% of them have been experimentally synthesized in monolayer forms. Our dataset shows several potential substrates which will enable the synthesis of these materials.
References:
Citations: If you use this dataset, please cite:
Github:
Photocatalysts and Photoabsorber Datasets In this dataset we curate the exciton binding energies, GW bandstructures, PBE band structures, effective masses, band edge energies of ~100 potential photocatalyts and photoabsorbers
References:
Citations: If you use this dataset, please cite:
Github:
Following the discovery of graphene in 2005, a whole new class of materials, 2D materials, has emerged. Due to quantum confinement in one direction the properties of 2D materials are strikingly different from their bulk counterparts. For instance, pristine graphene can withstand strains exceeding 20%, but graphite can only be strained 0.1% before fracturing.
The rapid increase in computational power and massive research efforts have resulted in the theoretical discovery of more than 1500 2D materials. The vast canvas of theoretically predicted 2D materials promise a wide range and a variety of properties, from large band-gap insulators to the very best conductors, the extremely mechanically strong to the soft and fragile, and the chemically active to the very inert.
Astonishingly, only 55 2D materials (i.e. 4% of the total predicted materials) have been experimentally synthesized! 25 The dream of utilizing these novel 2D materials in practical applications will remain distant without their experimental synthesis. To accelerate the pace of experimental synthesis of as-yet-hypothetical 2D materials there is a pressing need to perform computational and theoretical research that provides the much needed guidance to experimental realization of as-yet-hypothetical 2D materials.
In the last decade, the Materials Genome Initiative MGI has led to a paradigm shift in the sharing of computationally expensive-to-collect datasets. For example, the ab-initio computed structure and properties of 2D materials are now available free-of-cost through open-source databases such as the Midwest Nano Infrastructure Corridor 2D Database, the MaterialsWeb (MW) database and the Computational 2D Materials Database. Adding to the MGI, our work will create the 2D Materials Synthesis Database (2DMSD) that will disseminate the first-principles computed energetics, structure and properties of 2D material adsorbed on substrate surfaces.
