Exploring crystal, electronic, optical, and NLO properties of ethyl 4-(3,4-dimethoxy phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro pyrimidine-5-carboxylate (MTTPC)

doi:10.21203/rs.3.rs-324400/v1

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Research Article

Exploring crystal, electronic, optical, and NLO properties of ethyl 4-(3,4-dimethoxy phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro pyrimidine-5-carboxylate (MTTPC)

https://doi.org/10.21203/rs.3.rs-324400/v1

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Journal Publication

published 22 Jul, 2021

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Both theoretical and experimental studies are briefly discussed to shed lights on crystal shape, FT-IR, electronic, and non-linear Opto-response (NLO) characteristics of ethyl4-(3,4-dimethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (MTTHPC). Theoretical FT_IR results are in a proper concord with recorded measurements. MTTHPC has TDM (4.78 Debye) and a doublet spins that splits original FMOs into \(alpha(\uparrow , 2.44\text{e}\text{V})\) and \(beta\)(↓,1.28eV) offsets, respectively. MTTHPC is a potential competitor for finest perovskite solar cells (MAPbI₃/Au-nanospheres) that possess a band offset (\(3.1eV\)) with conversion-efficiency 24.84%. MTTHPC may be the next chapter for unique avalanche photodetectors (APD). MTTHPC 1st order hyperpolarizability is \(14.15* {10}^{-30 }esu\), surpass reference urea \((\approx 40{\beta }_{urea},\) \({\beta }_{urea}= 0.3728* {10}^{-30} esu\)). Briefly, MTTHPC may be admitted as the next stage in forthcoming NLO technology.

Optical Materials and Devices

MTTHPC

FT-IR

band offsets

NLO

ADME indices

Drug-like nature