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Self-assembly of ZnCl2 with a new C2-symmetric bidentate N-donor ligand gives rise to stable crystals consisting of 46-membered metallacyclodimers, [ZnCl2L]2·5C4H8O. The tetrahydrofuran solvates of the single crystals are replaced by o-, m-, and p-xylene isomers within 5 min in a single-crystal-to-single-crystal (SCSC) mode, by which this system serves as a tolerant template for reversible adsorption/desorption of target molecules. Further, the equimolar mixture of o-X, m-X, and p-X was adsorbed onto the crystals in the 1 : 1 : 2 mole ratio at room temperature. The photoluminescence (PL) spectra of the single crystals efficiently show the on–off switching nature on adsorption of CH2I2 in the SCSC mode. Moreover, the [ZnCl2L]2·5C4H8O crystals in an aniline medium transform into crystals of ligand-exchanged species [Zn2Cl4L(C6H5NH2)2]·2C6H5NH2 in the SCSC mode. [ABSTRACT FROM AUTHOR]

Single crystals of zinc sulfate doped L-alanine (LAZ) were grown by adopting the slow evaporation technique at room temperature. The crystal structure of LAZ was determined using single-crystal X-ray diffraction. The functional groups of LAZ were identified by FT-IR spectroscopy analysis. UV–Visible–NIR transmittance study was carried out, and the bandgap energy was found. A fluorescence study was performed to get the emission spectrum of the LAZ crystal. The Vickers microhardness test is used to determine the LAZ crystals mechanical behavior. Thermogravimetric and differential thermal analyses have also been studied to investigate the thermal property of the LAZ crystal. The efficiency of the title crystal's second harmonic generation (SHG) was investigated. The electrical properties were estimated by impedance study. [ABSTRACT FROM AUTHOR]

This paper intends to shed fresh light on the polyhedral shape (in)stability of crystals growing under conditions of uneven diffusion supply of building material. A simplified theoretical consideration of the phenomenon is presented; the whole crystal is regarded as material consumer (but not merely a separate face on it). Accounted is for the fact that different amounts of building material are supplied by diffusion to the diverse types of crystal faces. Besides, critical sizes of crystal faces over which they lose the ability to grow macroscopically flat (because shallow cavities are formed on them) are calculated not only for the basal faces of Zn crystals growing from highly diluted own vapors mixed in inert (in respect to this metal) gases, such as H2 and Ar, but also for the pyramidal crystal faces. So, a logical explanation is given of the long‐standing problem: why the measured critical sizes of Zn single crystals grown in inert atmospheres are much smaller than the theoretically calculated critical sizes? Finally, the widths of the macroscopically flat rims surrounding the cavities on basal faces of Zn and Cd crystals (growing under conditions of uneven diffusion supply of building material) are determined in a simplified way. [ABSTRACT FROM AUTHOR]

Three-point bending tests were performed on pure zinc single crystals with different crystal orientations to investigate orientation dependence on bending deformation behavior. With basal planes parallel to the neutral planes, the specimens deformed due to basal slips and formed a gull shape after deformation. On the other hand, specimens whose neutral planes are perpendicular to the basal planes and neutral axes are perpendicular to [0001] deformed due to second order pyramidal ©c + aª slips, {10112} twinning and basal slips within {10112} twins, displaying a V shape. The bending deformation behavior of pure zinc single crystals was found to show strong orientation dependence. Also, the bending deformation behavior of pure zinc single crystals was found to differ from that of pure magnesium single crystals when the neutral plane and neutral axis are respectively perpendicular to the basal planes and [0001]. [ABSTRACT FROM AUTHOR]

In the present review, new approaches for the stabilization of metastable phases of zinc oxide and the growth of ZnO single crystals under high pressures and high temperatures are considered. The problems of the stabilization of the cubic modification of ZnO as well as solid solutions on its basis are discussed. A thermodynamic approach to the description of zinc oxide melting at high pressures is described which opens up new possibilities for the growth of both undoped and doped (for example, with elements of group V) single crystals of zinc oxide. The possibilities of using high pressure to vary phase and elemental composition in order to create ZnO-based materials are demonstrated. [ABSTRACT FROM AUTHOR]

This paper reports a process for the growth of zinc–erbium codoped lithium niobate single crystals using a growth charge synthesized from a Nb2O5:Zn:Er precursor and Li2CO3. Characterization of the LiNbO3:Zn:Er crystals by high-speed evaluation of the number of scattering centers, piezoacoustic measurements, photoinduced light scattering, and laser conoscopy has demonstrated that they have high optical quality. The proposed technological approaches are aimed at designing functional materials with fundamentally new characteristics for electronics, acoustoelectronics, and integrated, quantum, and laser optics. [ABSTRACT FROM AUTHOR]

Four novel coordination polymers based on 1,4-diazabicyclo[2.2.2]octane N,N′-dioxide (odabco) with the following formulas [Zn(H2O)2(HCOO)2]·odabco (1), [Zn2(OH)(odabco)2(HCOO)2](NO3) (2), [Zn(odabco) (OAc)2] (3, OAc– = acetate) and [Zn2(odabco)3(OAc)2](NO3)2 (4) are prepared in solvothermal conditions. The structure of these compounds is determined by single crystal X-ray diffraction. The coordination polymer 1 is formate containing odabco guest molecules. The coordination polymers 2-4 contain odabco as a bridging ligand with additional terminally coordinated carboxylate anions. The system of hydrogen bonds in the layered formates 1 and 2 leads to the formation of 3D supramolecular frameworks. The acetates 3 and 4 containing no strong hydrogen bonds are one-dimensional and layered coordination polymers, respectively. It is established that the nature of the carboxylate anion has a decisive effect on the structure of resulting products. [ABSTRACT FROM AUTHOR]

Earth-abundant and low-cost semiconductors, such as zinc phosphide (Zn3P2), are promising candidates for the next generation photovoltaic applications. However, synthesis on commercially available substrates, which favors the formation of defects, and controllable doping are challenging drawbacks that restrain device performance. Better assessment of relevant properties such as structure, crystal quality and defects will allow faster advancement of Zn3P2, and in this sense, Raman spectroscopy can play an invaluable role. In order to provide a complete Raman spectrum reference of Zn3P2, this work presents a comprehensive analysis of vibrational properties of tetragonally-structured Zn3P2 (space group P42/nmc) nanowires, from both experimental and theoretical perspectives. Low-temperature, high-resolution Raman polarization measurements have been performed on single-crystalline nanowires. Different polarization configurations have allowed selective enhancement of A1g, B1g and Eg Raman modes, while B2g modes were identified from complementary unpolarized Raman measurements. Simultaneous deconvolution of all Raman spectra with Lorentzian curves has allowed identification of 33 peaks which have been assigned to 34 (8 A1g + 9 B1g + 3 B2g + 14 Eg) out of the 39 theoretically predicted eigenmodes. The experimental results are in good agreement with the vibrational frequencies that have been computed by first-principles calculations based on density functional theory. Three separate regions were observed in the phonon dispersion diagram: (i) low-frequency region (<210 cm−1) which is dominated by Zn-related vibrations, (ii) intermediate region (210–225 cm−1) which represents a true phonon gap with no observed vibrations, and (iii) high-frequency region (>225 cm−1) which is attributed to primarily P-related vibrations. The analysis of vibrational patterns has shown that non-degenerate modes involve mostly atomic motion along the long crystal axis (c-axis), while degenerate modes correspond primarily to in-plane vibrations, perpendicular to the long c-axis. These results provide a detailed reference for identification of the tetragonal Zn3P2 phase and can be used for building Raman based methodologies for effective defect screening of bulk materials and films, which might contain structural inhomogeneities. [ABSTRACT FROM AUTHOR]

The title compound, N-(2-pyridylmethyl)-L-alanine) zinc(II), [Zn(C10H11N3O2S)], a coordination polymer derived from the mixed ligands, N-(2-pyridylmethyl)-L-alanine (HL1) and ammonium thiocyanide (L2) has been synthesized and characterized by IR spectroscopy, 1H-NMR, elemental analysis, thermogravimetric analysis and single crystal x-ray structure determination. The single crystal X-ray structure analysis of the title compoundreveals a molecular polymeric compound that crystallizes in the orthorhombic crystal system and P2(1)2(1)2(1) space group. The ligand acts as a bridge between adjacent zinc(II) centres, each of which adopts a five-coordinate geometry. Zinc bonds to two N atoms and one O atom of HL1, one N atom of L2 and one O atom of another HL1 ligand. This is confirmed by IR spectroscopy. Thermogravimetric analysis shows a one-step decomposition of the complex to leave a zinc sulfide residue. [ABSTRACT FROM AUTHOR]

Zn(II) complexes with 2-ethyl-3-hydroxy-4H-pyran-4-thione, [Zn(ehpt)2], and 2-ethyl-3-hydroxy-4H-pyran-4-selenone, [Zn(ehps)2], were synthesized and characterized by single crystal X-ray diffraction. Complexes are isostructural, crystallize in sp. gr. P21/n with Z = 4. The Zn2+ ion has a distorted tetrahedral coordination with two S or Se atoms and two O atoms from ehpt or ehps, respectively. In vitro, insulin-mimetic activities of [Zn(ehpt)2] and [Zn(ehps)2] are much higher than that of Zn complex with maltol, 3-hydroxy-2-methyl-4H-pyran-4-one, [Zn(hmpo)2]}, where Zn coordination is completed by H2O molecules. It suggests that Zn complexes with distorted tetrahedral coordination might exhibit higher insulin-mimetic activities than those with octahedral or square pyramidal coordination. [ABSTRACT FROM AUTHOR]

Abstract In this work a metal organic single crystal, ethylenediammonium tetrachloro zinc was investigated through combining the approach of experimental and computational method. A Well transparent non-centrosymmetric single crystal (ETZ) grown from the solvent evaporation method. The crystallinity and structural parameters are investigated by X-ray diffraction analysis. The protonation of amino groups is verified from vibrational analysis. The material holds 80% optical transparency in the entire visible region, and it has lower cut off wavelength of 233 nm. Frontier molecular orbital energies and their charge transfer mechanism are carefully investigated by frontier molecular orbital analysis. The inter and intramolecular interactions are explored through the NBO analysis. The intermolecular hydrogen bond n-σ* kinds of electronic transitions are more endowment in the ETZ molecule. The solid-state molecular packing arrangement and distinct atom to atom intermolecular interactions are briefly explained via Hirshfeld surface analysis. The SHG efficiency is 0.9 times that of standard KDP material. The dipole moment, polarizability and first-order hyperpolarizability are 17.878 D, −13.40554 × 10−24 esu and 1.719 × 10−30 esu respectively are calculated from density functional theory. The obtained results concluded that titled crystal can be a decent material for nonlinear optical applications. Highlights • Optical window of the crystal is 233–900 nm. • The melting point of the crystal is 250 °C. • Intermolecular and intramolecular interactions are analyzed. [ABSTRACT FROM AUTHOR]

The self-assembly of seven zinc 10-(dialkoxyphosphoryl)-5,15-diarylporphyrinates Zn5–Zn11 containing different substituents at the phosphonate and aryl groups was investigated. Single crystals of Zn5–Zn9 complexes were grown under the same conditions and analyzed by X-ray structural analysis. A supramolecular self-assembly is observed in all crystals through weak coordinative bonding of the phosphoryl group of one porphyrin molecule to the zinc(ii) ion of a second molecule. The geometry of the porphyrin macrocycle is similar in all of the studied crystals and the central zinc atom in each case adopts a distorted tetragonal pyramidal environment. However, the Zn5–Zn7 porphyrins display a 1D polymeric structure while the Zn8 and Zn9 complexes exist as discrete cyclotetramers in the crystals. This data demonstrates that the non-coordinating meso-aryl substituents of meso-(dialkoxyphosphoryl)porphyrins influence their crystalline organization. A self-assembly of the Zn5–Zn11 complexes is also observed in toluene and chloroform solutions over a large temperature range (223–323 K). According to NMR studies, the associates exhibit dynamic behavior. A well-defined supramolecular aggregate of complex Zn10 at 10−3 M in toluene and chloroform solutions was unambiguously characterized as a cyclotetramer [Zn10]4 by 1H NMR spectroscopy at 223 K. The structure of the Zn10 association in toluene and chloroform shows a concentration dependence. When a solution of Zn10 in toluene was diluted from 10−3 M to 10−5 M, the average number of molecules in the associated unit decreased to about two. [ABSTRACT FROM AUTHOR]

Abstract In present work, bulk size (∼5 cm in length and 2 cm in dia.) single crystal of glycine zinc sulfate (GZS) was harvested from Sanakaranarayan - Ramasamy (SR) technique. The harvested crystal was exposed to in-depth study of its physical properties such as: optical, nonlinear and mechanical. Moreover, the DFT is also applied to study the molecular geometry, optical and nonlinear characteristics. XRD study confirms the formation of GZS crystal which was further confirmed through vibrational analysis. Optical absorbance and transmittance measurements were carried out. The grown crystal was found to be ∼80% transparent in wavelength from 300 to 950 nm and the band gap was estimated to be ∼4.6 eV. The respective μ tot and β tot values are obtained about 3.6 times and 15 times larger compared to urea which confirm the application of GZS in NLO devices. The robust chemical etching and mechanical properties has been studied by applying different models. [ABSTRACT FROM AUTHOR]

We develop a theoretical model that interprets the growth mechanism of zinc (Zn) crystal nanorods on a liquid substrate by thermal evaporation. During deposition, Zn atoms diffuse randomly on an isotropic and quasi-free sustained substrate, the nucleation of the atoms results in the primary nanorod (or seed crystal) growth. Subsequently, a characteristic one-dimensional atomic aggregation is proposed, which leads to the accelerating growth of the crystal nanorod along its preferential growth direction until the growth terminates. The theoretical results are in good agreement with the experimental findings. [ABSTRACT FROM AUTHOR]

High quality single crystals of bis-(8-hydroxyquinoline) zinc (ZnQ2), a π-conjugated molecular semiconductor with high thermal stability, good electron transport ability and excellent electroluminescence properties, were prepared by physical vapor deposition (PVD) method in a double zone tube furnace. X-ray single crystal diffraction (XSCD) indicates that the sample was ZnO2 tetramer, (ZnQ2)4, with the triclinic unit cell parameters: a = 10.8537(15) Å, b = 11.8814(16) Å, c = 13.0532(18) Å, α = 74.119(2)°, β = 73.449(2)°, γ = 70.999(2)°, volume = 1494.9(4) Å3 and Z = 1. The crystallization mechanism analysis suggests a classical crystal growth process at low temperatures (300 and 320 °C) and an existence of non-classical particle-attachment crystal growth pathway at high temperature (340 °C). The (ZnQ2)4 crystals also show enhanced photoluminescence (PL) intensities and narrower full width at half maximum (FWHM) compared with that of the ZnQ2 thin film. [ABSTRACT FROM AUTHOR]

The method of growing of ZnS and ZnSe single crystals doped with chromium and iron using a combination of the solid phase recrystallization and diffusion doping during the high-temperature gas-static pressing has been implemented. The isostatic pressing up to 110 MPa has made it possible to increase the process temperature up to 1300 °C, increase the rate of grain growth and diffusion of Fe 2+ and Cr 2+ ions in zinc chalcogenides crystalline samples, reduce processing time to 25–150 h. ZnS:Cr (Fe) and ZnSe:Cr (Fe) single crystals from several to tens mm in size with dopant concentrations of (1–5)×10 19 cm −3 for Cr 2+ and (5–20)×10 18 cm −3 for Fe 2+ and at the total impurity's content no more than 5×10 −4 wt% have been obtained. The lasers made from the crystals demonstrated 55% differential lasing efficiency for the absorbed power. [ABSTRACT FROM AUTHOR]

Some zinc dicarboxylic acids can induce numerous β-crystals formation in isotactic polypropylene (iPP), thus improving the crystallization behavior and mechanical properties of iPP. However, the corresponding nucleation mechanism of β-crystals remains inadequate, leading to the absence of a theoretical basis for the design and preparation of new and high-efficiency β-nucleating agents (β-NAs). In this work, we demonstrate a new mechanism that β-crystals can be formed when the interfacial interaction between β-NAs and iPP is comparable to that between β-PP and iPP. The interfacial interaction occurs when iPP epitaxially crystallizes on the NA surface, which will affect the folding and arrangement of iPP chains, thereby leading to formation of different crystalline forms of iPP. The interaction energy of iPP chain with α-PP and β-PP is used as a judgment criterion, which is resolved by molecular dynamics (MD) simulation. We surprisingly found that when the interaction energy of NA/iPP was close to that of β-PP/iPP, the NA can be acted as β-NA; β-crystals were inclined to form when the interaction energy of NA/iPP was close to that of β-PP/iPP. Furthermore, the simulation results are well verified by the crystallization behavior of iPP in the presence of aromatic zinc dicarboxylic acids of zinc terephthalate (ZnCC1) and zinc 4-carboxybenzoate (ZnCC2), lending strong support to the proposed nucleation mechanism and method. This work proposes a new insight into the formation of β-crystals of iPP based on the interaction energy of NA and iPP, and demonstrates a method to rapidly predict and evaluate the β-nucleation effect of NAs, thus may serve as a theoretical guidance for the design of NAs that can induce iPP with specific crystalline forms. [Display omitted] • The single crystals of zinc dicarboxylic acids were systematically cultured and single crystal structures were obtained. • The effects of single crystals on the isothermal crystallization behavior of iPP were observed. • A new simulation method is proposed to predict and evaluate the effect of NA on the crystallization behavior of iPP. [ABSTRACT FROM AUTHOR]

Variations in deformation kink band formation behavior with loading orientation were examined by the combination of experiment and computer simulation, using the Zn single crystal as a model material. Based on the results, the controlling factors for the formation behavior of deformation kink bands and its general features were discussed. Due to compression parallel to the basal plane, several deformation bands formed in the Zn single crystal. By the examination of the crystallographic nature of the deformation bands, they were found to exhibit three characteristic features: an ambiguous crystal rotation axis on the [0001] zone axis, an arbitrary rotation angle with a wide variation, and a variation in the crystal rotation angle within the deformation band boundary itself. In addition, an analysis protocol to classify the nature of the deformation bands via the observation on (0001) was newly proposed. As a result, the deformation bands formed in the Zn single crystal were confirmed to be predominantly deformation kink bands rather than deformation twining. Among the abovementioned three crystallographic features, we first experimentally confirmed by using the single crystal that the variations in the rotation axis in deformation kink bands exhibit a strong dependence on loading orientation. Using computer simulation based on the crystal plasticity finite element analysis, the origin of the variation in rotation axis in deformation kink bands was clarified to be due to the initiation of different types of basal dislocations that construct the deformation kink band boundaries, which depends on the loading orientation. In addition, the variations in types of the dislocations owing to the internal stress were found to cause the significant waviness of the deformation band boundaries on (0001) specimen surface. [ABSTRACT FROM AUTHOR]

• The growth conditions to produce a ZnWO 4 :Sm single crystals were determined. • The Sm3+ segregation coefficient in the ZnWO 4 single crystal was estimated to be 0.023. • The effect of Sm3 + segregation on the ZnWO 4 crystal lattice parameters has been investigated. • ZnWO 4 :148,149Sm crystals were obtained following the established growth technique. The growth conditions to produce a high quality ZnWO 4 :Sm single crystals by the Czochralski method were determined in this work. The role of the Sm impurity in the formation of bubbles in a ZnWO 4 single crystal is discussed. The Sm3+ ions segregation coefficient in the ZnWO 4 single crystal was estimated to be 0.023. The effect of non-isomorphic substitution of Sm3 + for Zn2 + ions on the ZnWO 4 crystal lattice parameters has been investigated. The X-ray luminescence spectra of ZnWO 4 :Sm3+ crystals are discussed. Two ZnWO 4 crystals doped with samarium enriched in 148Sm and 149Sm isotopes were obtained following the established growth technique, which demonstrates its feasibility and reliability for production of detector for rare nuclear processes studies. [ABSTRACT FROM AUTHOR]

Highlights: [•] Dichlorobis (l-proline) zinc (II) (DCBPZ) is an organometallic compound. [•] DCBPZ single crystal was grown by slow evaporation technique. [•] Thermal stability and meting point were analyzed using thermal studies. [•] Highly optical transparency was observed in the crystal. [•] The NLO result obtained show that the SHG efficiency of DCBPZ is found to be twice that of KDP. [ABSTRACT FROM AUTHOR]

The paper presents the investigation of the relation between the acoustic emission (AE) and instability of plastic deformation type Portevin-Le Chatelier (PLC) of single-phase brass CuZn30 monocrystals with crystallographical orientation [1¯3 9]. The monocrystals have been investigated applying the method of free compression at a constant strain rate and the temperature within the range from 200°C to 400°C, simultaneously recording PLC phenomenon by means of acoustic emission. During hot axial compression tests the correlation between work-hardening curves σ - ε, which display PLC effect and characteristic of acoustic emission signals has been found. Moreover, it was proved that in the range of the PLC effect, the acoustic signal is an impulse a character of cyclic repeatability, distinctly correlated qualitatively with the stress oscillations on the curves σ - ε. The analysis of the obtained results leads to the conclusion that in the tested monocrystals the effect PLC is probably controlled by complex processes similar to the phenomenon of dynamic strain ageing (DSA), which are described by diffusion models. [ABSTRACT FROM AUTHOR]

This paper presents a new robust large-strain (LS) elasto-viscoplastic (EVP) formulation based on Fast Fourier Transforms (FFTs) for the prediction of the micro-mechanical response and microstructure evolution of polycrystalline and multiphase materials, with emphasis on the effect of strong crystallographic and/or morphologic anisotropy on localization of plastic deformation. The novel LS-EVPFFT formulation allows treatment of complex initial geometries and large deformations considering three grids of material points: a regular grid in the reference configuration, where FFTs can be performed; an irregular grid in the initial configuration, created by applying a stress-free displacement field to the reference regular grid; and an irregular grid in the current configuration, undergoing large strains and rotations as the material is loaded. Further numerical stability of the new formulation also required the use of a novel expression for the discrete modified Green's operator, which reduces spurious field oscillations. After presenting and validating the new formulation by comparison with pre-existing implementations and analytical solutions, LS-EVPFFT is applied to the prediction of slip and kink bands formation in polycrystalline columnar ice, and kink bands in single crystal zinc wires, showing good agreement with classic experiments. Finally, the model is used to study kink band formation during compression of Cu–Nb nano-metallic laminates (NMLs), in which accurate treatment of the complex geometry associated with the tortuosity of interfaces and large deformations become critical, showing consistency with corresponding micropillar experiments. • A new finite-strain elasto-viscoplastic FFT formulation for polycrystals is presented. • The model allows treatment of complex initial geometries and large deformations. • Predictions show the strong effect of anisotropy on localization of plastic deformation. • Kink band formation in ice and zinc wires is predicted, in agreement with experiments. • The model reproduces the complex localization behavior of Cu–Nb nanometallic laminates. [ABSTRACT FROM AUTHOR]

Temperature changes in the components of complex dielectric tensor were studied in triglycine–zinc chloride crystal in the range 80–300 K. The real part of permittivity in the [001] direction shows a big jump at 234 K. The imaginary part of all dielectric components has small dispersion above this temperature. Possible phase transition in triglycine–zinc chloride crystal has been discussed. Results of measurements performed in isothermal conditions at 82 K reveal a slow rise in permittivity to its initial value measured above 234 K. This process depends on the frequency of measuring field. The JMA analysis is applied to determine the Avrami parameter. [ABSTRACT FROM AUTHOR]

Rare-earth elements are widely used as doping materials as they considerably change the semiconductor optical, electrical, magnetic and radiative properties. This work explores the influence of Gadolinium (Gd) as a dopant on the radiative, optical and magnetic properties of the Zinc Selenide (ZnSe). ZnSe single crystals were grown by the physical transport method and doped during the growth process using a GdSe source. A wide range of characterization equipment was employed to analyze the obtained ZnSe:Gd single crystals. Intracenter radiative transition of the Gd has not been detected. Gd ions activate the background impurities, causing radiative transitions from the conduction band to the Cu2+ level and intracenter transitions within V3+, V2+ and Cr2+ ions. At the same time, the edge band intensity is dependent on the dopant concentration. Optical transmittance decreases, but the position of the fundamental absorption band is unchanged. Single crystals have a zinc blende crystal structure, and Gd ions do not form complexes with native defects or background impurities. [Display omitted] • ZnSe single crystals were obtained by PVT method and doped with Gd dopant during growth process. • Concentration of the Gd dopant cannot be controlled. • Crystals structure does not change significantly. • Gd dopant activate new radiative transitions or enhance existed. • Gd dopant quench magnetic activity of the background impurity. [ABSTRACT FROM AUTHOR]

This study aims to synthesize the β-phase single crystal of zinc phthalocyanine (ZnPc) by using phthalonitrile process and vapor deposition. The single-crystal X-ray diffraction was used to identify the molecular structure and lattice parameters of the synthesized material. The molecular structure, frontier molecular orbitals, and IR spectroscopy of ZnPc were investigated through Time Dependent (TD)-Density Function Theory (DFT) calculations that is compared with experimental results. For the solid-state simulation, the experimental crystallographic data was used to determine band structure and density of state using DFT method on Quantum Espresso. The β-phase monoclinic single crystal of ZnPc is as a direct band gap semiconductor with the calculated energy gap of 2.1 eV, and the Fermi energy level of 2.61 eV. • The single crystal β phase of Zinc phthalocyanine (ZnPc) was synthesized and crystallized by phthalodinitrile process and physical evaporation method. • Single crystal X-ray diffraction was used to determine the molecular structure and the crystallographic data of ZnPc. • TD-DFT on Gaussian program was employed to simulate electronic structure and IR spectroscopy of ZnPc and the obtained results were compared with experimental ones. • The crystallographic data were used as the input data for DFT calculation on Quantum-Espresso package for an investigation of the band structure combined with density of states for β-ZnPc. • The monoclinic crystal of β-ZnPc was considered as a direct band gap semiconductor with an energy gap of 2.1 eV and a Fermi energy (E F) of 2.615 eV. [ABSTRACT FROM AUTHOR]