TY - JOUR
T1 - High-Throughput Computational Screening of Hydrocarbon Molecules for Long-Wavelength Infrared Imaging
AU - Shaban Tameh, Maliheh
AU - Coropceanu, Veaceslav
AU - Coen, Addison G.
AU - Pyun, Jeffrey
AU - Lichtenberger, Dennis L
AU - Bredas, Jean-Luc E
N1 - Publisher Copyright:
© 2024 American Chemical Society.
PY - 2024/9/2
Y1 - 2024/9/2
N2 - The development of organic or sulfur/organic hybrid polymeric materials for infrared (IR) thermal imaging applications has attracted significant interest as an alternative to expensive semiconductor transmissive materials, particularly for long-wavelength IR (LWIR, 1250-800 cm-1/8-12.5 μm). To accelerate the design of new candidate IR polymers with enhanced LWIR optical transparency, we have developed a protocol that integrates density functional theory calculations for simulating IR spectra (including both frequencies and absorption intensities of the vibrations) with high-throughput screening. This approach enables us to explore novel hydrocarbon molecules with improved LWIR transmittance which retain reactive groups conducive to polymerization with sulfur. The aim is to incorporate novel candidate molecules with high predicted IR transparency into polymeric materials, namely chalcogenide hybrid sulfur polymers synthesized by the inverse vulcanization of elemental sulfur. Starting from a relatively large library of unsaturated 35,238 hydrocarbons, this study introduces a set of promising candidates whose high LWIR percent window transparency values (wT) and chemical structures are expected to produce novel transparent hybrid sulfur/organic plastic materials.
AB - The development of organic or sulfur/organic hybrid polymeric materials for infrared (IR) thermal imaging applications has attracted significant interest as an alternative to expensive semiconductor transmissive materials, particularly for long-wavelength IR (LWIR, 1250-800 cm-1/8-12.5 μm). To accelerate the design of new candidate IR polymers with enhanced LWIR optical transparency, we have developed a protocol that integrates density functional theory calculations for simulating IR spectra (including both frequencies and absorption intensities of the vibrations) with high-throughput screening. This approach enables us to explore novel hydrocarbon molecules with improved LWIR transmittance which retain reactive groups conducive to polymerization with sulfur. The aim is to incorporate novel candidate molecules with high predicted IR transparency into polymeric materials, namely chalcogenide hybrid sulfur polymers synthesized by the inverse vulcanization of elemental sulfur. Starting from a relatively large library of unsaturated 35,238 hydrocarbons, this study introduces a set of promising candidates whose high LWIR percent window transparency values (wT) and chemical structures are expected to produce novel transparent hybrid sulfur/organic plastic materials.
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U2 - 10.1021/acsmaterialslett.4c01037
DO - 10.1021/acsmaterialslett.4c01037
M3 - Article
AN - SCOPUS:85201752617
SN - 2639-4979
VL - 6
SP - 4371
EP - 4378
JO - ACS Materials Letters
JF - ACS Materials Letters
IS - 9
ER -