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 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(↑, 2.44 eV) 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 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 esu , surpass reference urea (≈ 40 urea , urea = 0.3728 * 10 −30 esu ). Briefly, MTTHPC may be admitted as the next stage in forthcoming NLO technology.

Giant NLO response and ultraviolet transparency of superalakalis decorated C6O6Li6 complexes; a DFT perspective

“…For geometry optimization of C 6 O 6 Li 6 organometallic ωB97XD/6-31+G(d, p) method is used. ωB97XD/6-31+G(d, p) is well-known level of theory for finding geometric, electronic, optical and nonlinear optical properties of alkalis and superalkalis doped systems [48][49][50][51]. Geometric optimizations are followed by frequency calculations to ensure that optimized geometries are true minima on potential energy surfaces (no imaginary frequency).…”