Presentation Title

Analyzing the Band Structure and Elemental Composition of Organic, Heterocyclic Crystals

Faculty Mentor

Bohdan Schatschneider

Start Date

17-11-2018 12:30 PM

End Date

17-11-2018 2:30 PM

Location

CREVELING 7

Session

POSTER 2

Type of Presentation

Poster

Subject Area

physical_mathematical_sciences

Abstract

Analyzing the Band Structure and Elemental Composition of Organic, Heterocyclic Crystals

Presented by: Kristopher D. Erlitz

Professor: Dr. Bohdan Schatschneider

Department of Chemistry and Biochemistry, Cal Poly Pomona

Department of Chemical and Materials Engineering, Cal Poly Pomona

Replacement of inorganic semiconductors with organic analogs has become of increasing interest to both researchers and manufacturers alike due to the high cost of raw inorganic materials, manufacturing processes, and material fragility.

In this high-throughput research study we aim at understanding the physicochemical trends governing the electronic properties of a large number of heterocyclic aromatic crystalline systems involving atoms of the type: C, H, O, S, N, X’s (Halogens). Density Functional Theory (DTF) was used to calculate the band gaps of 210 crystalline heterocyclic PAHs found within the Cambridge Structural Database (CSD). The crystal structures were geometrically optimized; their energy-fields and band structures calculated, and their intermolecular close-contacts analyzed via Hirshfeld Surfaces. Correlations between Hirshfeld Surface close-contacts and band gaps were made. The most linearly correlated trend was observed for fluorine-containing systems, resulting in a band gap distribution that existed between 1-1.5 eV. With the following high-throughput data, one may be able to develop Linear Regression or Neural Network Models for predicting useful Organic Molecular Crystal (OMC) semiconductors.

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Nov 17th, 12:30 PM Nov 17th, 2:30 PM

Analyzing the Band Structure and Elemental Composition of Organic, Heterocyclic Crystals

CREVELING 7

Analyzing the Band Structure and Elemental Composition of Organic, Heterocyclic Crystals

Presented by: Kristopher D. Erlitz

Professor: Dr. Bohdan Schatschneider

Department of Chemistry and Biochemistry, Cal Poly Pomona

Department of Chemical and Materials Engineering, Cal Poly Pomona

Replacement of inorganic semiconductors with organic analogs has become of increasing interest to both researchers and manufacturers alike due to the high cost of raw inorganic materials, manufacturing processes, and material fragility.

In this high-throughput research study we aim at understanding the physicochemical trends governing the electronic properties of a large number of heterocyclic aromatic crystalline systems involving atoms of the type: C, H, O, S, N, X’s (Halogens). Density Functional Theory (DTF) was used to calculate the band gaps of 210 crystalline heterocyclic PAHs found within the Cambridge Structural Database (CSD). The crystal structures were geometrically optimized; their energy-fields and band structures calculated, and their intermolecular close-contacts analyzed via Hirshfeld Surfaces. Correlations between Hirshfeld Surface close-contacts and band gaps were made. The most linearly correlated trend was observed for fluorine-containing systems, resulting in a band gap distribution that existed between 1-1.5 eV. With the following high-throughput data, one may be able to develop Linear Regression or Neural Network Models for predicting useful Organic Molecular Crystal (OMC) semiconductors.