A series of derivatives (DOCD2–DOCD6) with D–π–A configuration was designed by substituting various efficient donor moieties via the structural tailoring of o-DOC6-2F. Quantum-chemical approaches were used to analyze the optoelectronic properties of the designed chromophores. Particularly, M06/6-311G(d,p) functional was employed to investigate the non-linear optical (NLO) response (linear polarizability ⟨α⟩, first (βtot) and second ($$\upgamma$$
γ
tot) order hyperpolarizabilities) of the designed derivatives. A variety of analyses such as frontier molecular orbital (FMO), absorption spectra, transition density matrix (TDMs), density of states (DOS), natural bond orbital (NBO) and global reactivity parameters (GRPs) were employed to explore the optoelectronic response of aforementioned chromophores. FMO investigation revealed that DOCD2 showed the least energy gap (1.657 eV) among all the compounds with an excellent transference of charge towards the acceptor from the donor. Further, DOS pictographs and TDMs heat maps also supported FMO results, corroborating the presence of charge separation states along with efficient charge transitions. NBO analysis showed that π-linker and donors possessed positive charges while acceptors retained negative charges confirming the D–π–A architecture of the studied compounds. The λmax values of designed chromophores (659.070–717.875 nm) were found to have broader spectra. The GRPs were also examined utilizing energy band gaps of EHOMO and ELUMO for the entitled compounds. Among all the derivatives, DOCD2 showed the highest values of βtot (7.184 × 10–27 esu) and $$\upgamma$$
γ
tot (1.676 × 10–31 esu), in coherence with the reduced band gap (1.657 eV), indicating future potentiality for NLO materials.
MA2Z4 monolayers form a new class of hexagonal non‐centrosymmetric materials hosting extraordinary spin‐valley physics. While only two compounds (MoSi2N4 and WSi2N4) are recently synthesized, theory predicts interesting (opto)electronic properties of a whole new family of such two‐dimensional (2D) materials. Here, the chemical trends of band gaps and spin‐orbit splittings of bands in selected MSi2Z4 (M = Mo, W; Z = N, P, As, Sb) compounds are studied from first‐principles. Effective Bethe–Salpeter‐equation‐based calculations reveal high exciton binding energies. Evolution of excitonic energies under external magnetic field is predicted by providing their effective g‐factors and diamagnetic coefficients, which can be directly compared to experimental values. In particular, large positive g‐factors are predicted for excitons involving higher conduction bands. In view of these predictions, MSi2Z4 monolayers yield a new platform to study excitons and are attractive for optoelectronic devices, also in the form of heterostructures. In addition, a spin‐orbit induced bands inversion is observed in the heaviest studied compound, WSi2Sb4, a hallmark of its topological nature.
Hydrogen can be utilized as an energy source; therefore, hydrogen storage has received the most appealing examination interest in recent years. The investigations of hydrogen storage applications center fundamentally around the examination of hydrogen capacity abilities of recently presented compounds. XSrH 3 (X = K and Rb) compounds have been examined by density functional theory (DFT) calculations to uncover their different characteristics, as well as hydrogen capacity properties, for the first time. Studied compounds are optimized in the cubic phase, and optimized lattice constants are obtained as 4.77 and 4.99 Å for KSrH 3 and RbSrH 3 , respectively. These hydrides have shown negative values of formation enthalpies as they are stable thermodynamically. XSrH 3 might be used in hydrogen storage applications because of high gravimetric hydrogen storage densities, which are 2.33 and 1.71 wt% for KSrH 3 and RbSrH 3 , respectively. Moreover, electronic properties confirm the semiconductor nature of these compounds having indirect band gaps of values 1.41 and 1.23 eV for KSrH 3 and RbSrH 3 , respectively. In addition, mechanical properties from elastic constants such as Young modulus and Pugh's ratio, also have been investigated, and these compounds were found to satisfy born stability conditions. Furthermore, Pugh's ratio and Cauchy pressure show that these hydrides have a brittle nature. Furthermore, thermodynamic properties such as entropy and Debye temperature have been examined using the quasiharmonic Debye model for different temperatures and pressures.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.