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)

Abstract 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 res...
Ausführliche Beschreibung

Abstract 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 %$alpha\left( { \arrow ,~\;2.44\,{\text{eV}}} \right)%$ and %$beta%$(↓, 1.28 eV) offsets, respectively. MTTHPC is a potential competitor for finest perovskite solar cells ($ MAPbI_{3} $/Au-nanospheres) that possess a band offset (%$3.1\,{\text{eV}}%$) with conversion-efficiency 24.84%. MTTHPC may be the next chapter for unique avalanche photodetectors (APD). MTTHPC 1st order hyperpolarizability is %$14.15*~10^{{ - 30~}} \,{\text{esu}}%$, surpass reference urea %$( \approx 40\beta _{{urea}} ,%%%$\beta _{{urea}} = ~0.3728*~10^{{ - 30}} \,{\text{esu}}%$). Briefly, MTTHPC may be admitted as the next stage in forthcoming NLO technology. Ausführliche Beschreibung