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 (MTTHPC)
نویسندگان
چکیده
Both theoretical and experimental studies are briefly discussed to shed lights on crystal shape, FT-IR, electronic, 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 in a proper concord with recorded measurements. MTTHPC has TDM (4.78 Debye) doublet spins that splits original FMOs into $$alpha\left( { \uparrow ,~\;2.44\,{\text{eV}}} \right)$$ $$beta$$ (↓, 1.28 eV) offsets, respectively. is potential competitor for finest perovskite solar cells (MAPbI3/Au-nanospheres) possess band offset ( $$3.1\,{\text{eV}}$$ ) conversion-efficiency 24.84%. may be the next chapter unique avalanche photodetectors (APD). 1st order hyperpolarizability $$14.15*~10^{{ - 30~}} \,{\text{esu}}$$ , surpass reference urea $$( \approx 40\beta _{{urea}} ,$$ $$\beta = ~0.3728*~10^{{ 30}} ). Briefly, admitted as stage forthcoming NLO technology.
منابع مشابه
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ژورنال
عنوان ژورنال: Optical and Quantum Electronics
سال: 2021
ISSN: ['1572-817X', '0306-8919']
DOI: https://doi.org/10.1007/s11082-021-03057-w