The Divisions of Materials Research and Chemistry contribute funds to this award. It supports theoretical research and education concerning the electronic and structural properties of organic molecular crystals. In this project, high-throughput computational methods will be utilized to establish a database for such crystals comprised of experimental and computational results. The ultimate aim of the database is to establish chemical trends within various groups, and to uncover useful conducting and semi-conducting organic molecular crystals that are lighter, more flexible, and cheaper than their inorganic counterparts.
To enable the formation of the database, the PI and his group will develop practical methods for data selection and generation, storage and retrieval, and data analysis. Parameterization will begin on a small subset of organic molecular crystals and continue on increasingly diverse groups of materials. This stepwise methodology will allow for incremental improvements of the parameter set for different structure types. Next, the structural and electronic properties will be examined within the database to establish chemical trends and to predict new materials with useful transport properties. Preliminary high-throughput tests show structural correlation of over 600 structures within 5% of experiment, as well as optical, energetic, and phase transition properties. In total, this award takes aim at calculating over 6,000 organic molecular crystal structures and band gaps, with a long term outlook of calculating every structure within the Cambridge Structural Database.
Organic molecular crystals have shown great promise as active materials in organic-based electronic devices such as transistors, light emitting diodes, and solar cells. The fundamental understanding established in this research project will help enable the rapid fabrication and engineering of new electronic devices such as lightweight and cheap flexible displays, electronic labels and solid-state lighting. The establishment of the database is expected to help decrease the bench-to-industry time of soft electronic devices by taking the guesswork out of the material's viabilities for use in such devices. In terms of educational impact, several undergraduate students from the poorest county in the Pennsylvania commonwealth and one postdoc will be employed. This will allow them to achieve an appreciation for fundamental research and product development by working directly with academic and industry specialists.
The Divisions of Materials Research and Chemistry contribute funds to this award. It supports theoretical research and education concerning the electronic and structural properties of organic molecular crystals. In this project, high-throughput computational methods will be utilized to establish a database for such crystals comprised of experimental and computational results. The ultimate aim of the database is to establish chemical trends within various groups, and to uncover useful conducting and semi-conducting organic molecular crystals that are lighter, more flexible, and cheaper than their inorganic counterparts.
Consistent, accurate prediction of molecular crystalline properties has been a coveted goal of the computational physics and chemistry communities for decades. With recent developments of several dispersion correction schemes within the density functional theory framework, reliable calculations of weakly interacting systems are quickly becoming a reality. Presently, prediction of morphology, band structure, band gap, surface absorption and reactivity, thermodynamic quantities, and solubility properties of molecular crystals remains cutting edge, but is rapidly becoming common place. With the advancements in methodology and hardware comes the next evolutionary step, the development of a high-throughput density-functional-theory derived molecular crystal properties database for the discovery of useful new materials and chemical trends. The PI and his group plan to bring about a paradigm shift in soft-solid materials research and development by establishing a freely accessible web-based organic molecular crystal properties database. The particular objectives will be to:
1) Establish data selection protocols for organic molecular crystal groups of interest, 2) Implement a practical data generation method: This involves the determination of chemical accuracy within a given density functional theory method, 3) Develop an interface for data storage and retrieval, 4) Identify properties trends within crystal groups and establish new organic conducting and small band gap semi-conducting materials through data analysis.
The development of an organic molecular crystal properties database will have a short-term goal of enabling rapid identification of chemical trends and prediction of new materials with useful transport properties, with an extended goal of freely providing the organized physical- and meta-data to other researchers in pharmaceutical, supramolecular, crystallographic, and electronics fields; in line with the Research Data Alliance initiatives.
Organic molecular crystals have shown great promise as active materials in organic-based electronic devices such as transistors, light emitting diodes, and solar cells. The fundamental understanding established in this research project will help enable the rapid fabrication and engineering of new electronic devices such as lightweight and cheap flexible displays, electronic labels and solid-state lighting. The establishment of the database is expected to help decrease the bench-to-industry time of soft electronic devices by taking the guesswork out of the material's viabilities for use in such devices. In terms of educational impact, several undergraduate students from the poorest county in the Pennsylvania commonwealth and one postdoc will be employed. This will allow them to achieve an appreciation for fundamental research and product development by working directly with academic and industry specialists.
