Single Crystal Compound Research Articles

Towards the selective growth of two-dimensional ordered CxNy compounds via epitaxial substrate mediation

Two-dimensional (2D) ordered carbon–nitrogen binary compounds (CxNy) show great potential in many fields owing to their diverse structures and outstanding properties. However, the scalable and selective synthesis of 2D CxNy compounds remain a challenge due to the variable C/N stoichiometry induced coexistence of graphitic, pyridinic, and pyrrolic N species and the competitive growth of graphene. Here, this work systematically explored the mechanism of selective growth of a series of 2D ordered CxNy compounds, namely, the g-C3N4, C2N, C3N, and C5N, on various epitaxial substrates via first-principles calculations. By establishing the thermodynamic phase diagram, it is revealed that the individualized surface interaction and symmetry match between 2D CxNy compounds and substrates together enable the selective epitaxial growth of single crystal 2D CxNy compounds within distinct chemical potential windows of feedstock. The kinetics behaviors of the diffusion and attachment of the decomposed feedstock C/N atoms to the growing CxNy clusters further confirmed the feasibility of the substrate mediated selective growth of 2D CxNy compounds. Moreover, the optimal experimental conditions, including the temperature and partial pressure of feedstock, are suggested for the selective growth of targeted 2D CxNy compound on individual epitaxial substrates by carefully considering the chemical potential of carbon/nitrogen as the functional of experimental parameters based on the standard thermochemical tables. This work provides an insightful understanding on the mechanism of selective epitaxial growth of 2D ordered CxNy compounds for guiding the future experimental design.

Single ferroelectric liquid crystal compounds targeted for optical voltage sensing

Nine compounds containing fluorine or chlorine atoms in the lateral position in the rigid core with a chiral terminal octyloxy-chain were synthesized mainly using Suzuki-Miyaura coupling, Mitsunobu, hydrogenation, and esterification reactions. New compounds were investigated using polarized optical microscopy (POM), differential scanning calorimetry (DSC), spectrophotometry, and electro-optical methods. A computational analysis of the effect of lateral substitution by halogen atoms on the phenyl ring on the dipole moment of the compound was provided and discussed. The designed compounds exhibit a wide temperature range of the ferroelectric phase (>40.0 °C), a low melting point (in most cases below 50.0 °C), low melting enthalpy (around 10.0–20.0 kJ/mol), a short helical pitch (in most cases below 200 nm at room temperature) and high tilt angle that ensures a cone angle of up to 90°; all those properties make them of great potential for the deformed helix ferroelectric (DHF) mode. Revealed features allow synthesized compounds in fully integrated polarization-based photonic transducers to have excellent linearity and the highest sensitivity observed in ferroelectric liquid crystals for DHF mode. For the first time, the DHF effect was reached for the single molecule FLC material in a broad temperature range down to 38 °C. These findings pave the way for a new class of optical sensors for, among others, industrial monitoring networks and brain/machine interfaces with unprecedented performance.

Waste polypropylene filter induced synthesis of pure phase Fe3O4 and ZVI incorporated carbon composite for non-radical peroxymonosulfate activation dominated sulfamethoxazole degradation: Singlet oxygen versus electron transfer process

In this study, waste polyethylene (PP) obtained from obsoleting water purifier filter was mixed with ferric chloride hexahydrate (FeCl3·6H2O) to prepare a series of single crystal phased iron compound incorporated carbon composites (Fe/PP-C). The prepared Fe/PP-Cx catalysts were then utilized to degrade sulfamethoxazole (SMX) in water by activating peroxymonosulfate (PMS). The results showed that with the assistance of pyrolysis temperature regulation, waste PP filter could control the crystalline phase of the iron compound in the prepared Fe/PP-Cx through releasing distinct gaseous atmospheres at respective pyrolysis temperature. When the pyrolysis temperature was set at 600 °C and 900 °C, pure phase ferric oxide (Fe3O4) and zero-valent iron (ZVI) incorporated carbon catalysts were obtained, respectively. 0.2 g/L of Fe/PP-Cx could completely degrade 0.02 mM of SMX within 20 min, in which the toxicity of the reaction solution was also effectively reduced. In both Fe/PP-Cx/PMS systems, non-radical mechanisms dominated the SMX degradation, in which singlet oxygen played the dominant role in the Fe/PP-C600/PMS system, whereas electron transfer process was primarily responsible for SMX degradation in the Fe/PP-C900/PMS system. High-valent iron-oxo species was also involved in SMX degradation in the Fe/PP-C900/PMS system. Since Fe/PP-C600 and Fe/PP-C900 respectively activated PMS via heterogeneous and homogeneous routes, Fe/PP-C600 maintained higher longtime use stability. This study aims to present a simple approach to manipulate the nonradical organic pollutant degradation mechanisms in PMS activated system, which also provides a new strategy of utilizing waste polymer.

Elastic, electronic, and magnetic properties of MNb2O6 (M = Mn, Fe, Co, Ni) in the orthorhombic Pbcn structure, a computational study

The orthorhombic niobates containing magnetic transition ions such as Mn, Fe, Co, and Ni show excellent promise for materials in energy storage, electro-photoactivity, and low-dimensional magnetic character. We report on the computational studies focusing on the elastic, electronic, and magnetic properties of four compounds with chemical formulae MNb2O6 (M = Mn, Fe, Co, Ni) in orthorhombic Pbcn crystal structure using the plane wave density functional theory (DFT) computations. The fully optimized crystal structures were used to study the elastic stiffness, compliance, bulk, and young moduli, the Poisson ratios, and anisotropy constants in both single crystal and polycrystalline compounds. Moreover, the electronic structure including the bandgaps, density of states, and magnetic states was also determined. The bandgap values of 2.98 eV, 2.64 eV, 2.70 eV, and 1.86 eV were obtained for MNb2O6 (M = Mn, Fe, Co, Ni), respectively. The Young’s modulus in all samples showed anisotropic behavior. The sound velocity and Debye’s temperature showed a decrease across the series MNb2O6 (M = Mn, Fe, Co, Ni). All four compounds have an antiferromagnetic ground state and the spin-only moments of these ions were found to be 4.55 μB for Mn3+, 3.62 μB for Fe3+, 2.64 μB for Co3+, and 1.68 μB for Ni3+. Overall, this study provides a comprehensive theoretical investigation of the basic materials properties of MNb2O6 (M = Mn, Fe, Co, Ni) which will enable the researcher working on the application of these materials in devices to carefully tailor their properties according to the application requirements.

A self-powered UV–vis–NIR graphite/CdZnTe Schottky junction photodiode

We proposed a self-powered UV–vis–NIR Schottky junction photodiode based on a unique combination of radiation-hard functional materials: thin-film semi-metal Graphite and CdZnTe single-crystal compound semiconductor. The graphite/CdZnTe Schottky junction photodiodes exhibit a maximum responsivity of 0.25 A W−1 and detectivity of 6.5 × 1011 Jones, close to the best heterojunction photodiodes based on CdZnTe solid solution. The devices are also characterized by short rise/fall times (1.2/7.2 µs) and a wide linear dynamic range (77 dB). The proposed photodiodes are promising for applications in space and terrestrial areas with high levels of ionizing radiation.

Synthesis, crystal structures, Hirshfeld surface analysis, and quantum chemistry calculations of two novel hydrous long-chain dibasic ammonium salts CnH2(n+4)N2O6 (n = 31 and 33)

The synthesis of long-chain single-crystal compounds is a gordian knot. Through the salification reaction of carboxylic acid, long-chain n-alkanoic acid was successfully connected at both ends of 1,3-propylene diamine, and the carbon chain of long-chain n-alkanoic acid was doubled. Hydrous 1, 3-propanediamine ditetradecanoate (abbreviated as 3C14) and 1, 3-propanediamine dipentadecanoate (abbreviated as 3C15) were successfully synthesized. The crystal structures of the two compounds were characterized by X-ray single-crystal diffraction. The molecular structure and crystal structure of the two compounds were analyzed, and their composition, spatial structure, and coordination mode were determined. Hirshfeld surface analysis revealed the intermolecular interaction of the two title compounds. The 3D energy framework enabled the intermolecular interaction to be presented more intuitively and digitally, in which dispersion energy can play a leading role. The energy values of HOMO and LUMO of the two title compounds were calculated, and their energy gaps were 0.2947 eV and 1.6286 eV, respectively. The charge distributions in the compounds were visualized using a molecular electrostatic potential (ESP) surface. ESP maps indicated that the electrophilic sites are localized around the oxygen atom. The crystallographic data and parameters of quantum chemical calculation in this paper will provide data and theoretical support for the development and application of such materials.

Large inverse and normal magnetocaloric effects in HoBi compound with nonhysteretic first-order phase transition

HoBi single crystal and polycrystalline compounds with NaCl-type structure are successfully obtained, and their magnetic and magnetocaloric properties are studied in detail. With temperature increasing, HoBi compound undergoes two magnetic transitions at 3.7 K and 6 K, respectively. The transition temperature at 6 K is recognized as an antiferromagnetic-to-paramagnetic (AFM–PM) transition, which belongs to the first-order magnetic phase transition (FOMT). It is interesting that the HoBi compound with FOMT exhibits good thermal and magnetic reversibility. Furthermore, a large inverse and normal magnetocaloric effect (MCE) is found in HoBi single crystal in the H||[100] direction, and the positive ΔS M peak reaches 13.1 J/kg⋅K under a low field change of 2 T and the negative ΔS M peak arrives at –18 J/kg⋅K under a field change of 5 T. These excellent properties are expected to be applied to some magnetic refrigerators with special designs and functions.

A Newly Discovered Humic-Reducing Bacterium, Pseudomonas geniculata PQ01, Isolated From Paddy Soil Promotes Paraquat Anaerobic Transformation.

Due to toxicity and persistence of paraquat (a widely used herbicide), eco-friendly remediation approaches to its contamination and effective antidotes to its poisoning have been highly desired and raised increasing concerns. Paraquat degradation was lesser in aerobic soil in comparison with anaerobic soil, and humic-reducing microorganisms (HRMs) play a key role in paraquat anaerobic transformation process. However, the degradation pathways and related mechanisms remain poorly understood. In this study, we investigated the specific interaction mechanisms of the paraquat transformation processes mediated by a humic-reducing strain under anaerobic conditions. A strain of pure culture, designated as PQ01, was successfully isolated from paddy soil using anaerobic enrichment procedure, and identified as Pseudomonas geniculata using phenotypic and phylogenetic analysis. Sucrose, glucose, pyruvate, formic acid, and acetic acid were shown to be favorable electron donors for the reduction of anthrahydroquinone-2,6-disulfonate (AQDS) reduction by PQ01. The strain also had the ability of reducing Fe(III) (hydr)oxides in the presence of sucrose with efficiencies in the order of ferrihydrite > α-FeOOH/γ-FeOOH > γ-Fe2O3 > α-Fe2O3. In the “PQ01 + paraquat + AQDS + sucrose” system, AQDS reduction and paraquat biotransformation by strain PQ01 occurred simultaneously, and the presence of sucrose significantly enhanced the biotransformation. Specific mechanisms of the electron transfer processes are promoted by both PQ01 and AQDS, and proceed in two aspects: (1) paraquat served as electron donor in the anaerobic reduction of AQDS by strain PQ01; (2) AQDS was reduced by PQ01 anaerobic metabolism to produce AH2QDS, which can directly react with paraquat under anaerobic conditions to generate a single crystal compound (molecular formula of the unit structure is C26H20N2O8S2), causing the paraquat to decline dramatically. In conclusion, this main mechanism included the microbial reduction of AQDS to AH2QDS, followed by the abiotic reaction between AH2QDS and paraquat. This study reported the new characteristics of P. geniculata capable of reducing humics analogs, Fe(III) (hydr)oxides, and paraquat, and proposed a novel electron transformation mechanism of the HRMs’ mediated degradation of organic contaminants.

Peculiar Structural Effects in Pure and Doped Functional Single Crystals of Complex Compositions.

Results of a detailed structural characterization of nominally pure and doped single crystals of scheelite, eulytin, and perovskite families obtained by melt methods were considered and analyzed. The influence of growth and post-growth annealing conditions on actual compositions of crystals is shown. The reasons for the coloration of the crystals are explained. A change in crystal symmetry due to crystal–chemical and growth reasons is considered. The use of structural analysis and X-ray absorption spectroscopy is substantiated to reveal the role of activator ions in the formation of statistical and local structures, respectively. A relationship between the distribution of activator ions over crystallographic sites and photoluminescent parameters of materials is established, which allows selecting optimal systems for the application. The combined results of studying single-crystal compounds of other classes (huntite, sillenite, whitlockite, garnet, tetragonal bronzes) allow formulating and summarizing structural effects that appeared in the systems and caused by various factors and, in many cases, due to the local environment of cations. A principal difference in the structural behavior of solid solutions and doped compounds is shown. The methodology developed for single-crystal samples of complex compositions can be recommended for the systematic structural studies of functional materials of different compositions.

Low Temperature Growth of Crystalline Semiconductors on Nonepitaxial Substrates

AbstractIn this work, a low temperature templated liquid phase (LT‐TLP) growth process is presented, that enables one to directly grow high optoelectronic quality single crystalline compound semiconductors (InP and InAs) on amorphous dielectrics at temperatures below 400 °C. Uniquely, the material quality is optimal when InP is grown at 300 °C, a temperature which is low enough to enable back‐end‐of‐line growth on fully fabricated Si complementary metal oxide semiconductor circuits. Using this low‐temperature grown InP, a transistor fabrication process is then entirely carried out at 300 °C or below, and an indium phosphide nanoribbon field effect transistor with excellent on/off ratios is demonstrated, indicating low defect density in the material. Overall, this approach enables growth of large area (tens of micron) single crystal compound semiconductor at low temperatures, establishing a back‐end‐of‐line (BEOL) compatible process for monolithic 3D device integration.

Particle-Catalyst-Free Vapor-Liquid-Solid Growth of Millimeter-Scale Crystalline Compound Semiconductors on Nonepitaxial Substrates.

Direct growth of single-crystal compound semiconductors on nonepitaxial substrates is a promising route for device processing simplification in electronic and optoelectronic applications. However, the nonepitaxial growth technique for 2D single crystals is still a fundamental challenge. Here, we demonstrate that the macroscopic 2D interface of liquid metals and nonepitaxial solid substrates could be universally designed for the chemical vapor deposition growth of crystalline compound semiconductors. By adopting a sandwiched solid metal/liquid metal/solid substrate environment, millimeter-scale 2D GaS, 2D GaSe, and 1D GaTe single crystals of high quality were synthesized at the interface of liquid gallium and nonepitaxial substrates. Evidence shows that the particle-catalyst-free vapor–liquid–solid growth is driven by screw dislocations. Furthermore, we successfully extend the growth strategy to various metal chalcogenides (Sn, In, Cu, and Ag) and pnictides (Sb). Our work opens up a new route for the direct growth of single-crystalline compound semiconductors on nonepitaxial substrates.

Synthesis, structure, and electronic properties of the Li11RbGd4Te6O30 single crystal

Materials with spin dimers have attracted much attention in the last several decades because they could provide a playground to embody simple quantum spin models. For example, the Bose–Einstein condensation of magnons has been observed in TlCuCl3 with anti-ferromagnetic Cu2Cl6 dimers. In this work, we have synthesized a new kind of single-crystal Li11RbGd4Te6O30 with Gd2O15 dimers. This material belongs to the rhombohedral system with the lattice parameters: a = b = c = 16.0948 Å and α = β = γ = 33.74°. First-principles calculations indicate that Li11RbGd4Te6O30 is a wide-bandgap (about 4.5 eV) semiconductor. But unlike many other well studied quantum dimer magnets with an anti-ferromagnetic ground state, the Gd2O14 dimers in Li11RbGd4Te6O30 show ferromagnetic intra-dimer exchange interactions according to our calculations. Our work provides a new material which could possibly extend the studies of the spin dimers.

Perovskite nanostructures: Leveraging quantum effects to challenge optoelectronic limits

Metal halide perovskites have affirmed their pedigree as extraordinary semiconducting materials, exhibiting properties rivalling those observed in single crystal compound semiconductors. Perovskites show tremendous versatilities in both structure and composition tuning, and therefore applications ranging from optoelectronics to X-ray imaging and spintronics, neuromorphic electronics are emerging. Moreover, when their dimensions become comparable to the exciton Bohr radius, perovskite nanostructures and layered systems display remarkable properties because of quantum confinement. Nanostructured and lower dimensional layered perovskites exhibit properties that are yet to be fully exploited such as extraordinarily high luminescence, narrow emissions, high exciton binding energies, strong non-linear phenomena, and carrier cascade characteristics. This review, while highlighting the frontier phenomena that continue to be unravelled, outlines how confined structures of these materials have demonstrated properties that promise to unlock exceptional quantum phenomena to challenge the optoelectronic limits.

A New Coordination Polymer Based on Citric Acid Containing 1D [Ag]∞ Chain with Strong Ag–Ag Bonding Interaction

A new polynuclear silver complex Ag6(W2O5)(Cid)2 based on citric acid is obtained by hydrothermal method and studied by single crystal X-ray diffraction compound The compound crystallizes in triclinic space group P$$\bar {1}$$, Z = 1. The structure solution is complicated by two component non-merohedral twinning. The structure feature is a 3D framework containing 1D infinite [Ag]∞ chains. Ag atoms are connected by metal–metal bonding interaction with the Ag–Ag distances of 2.849(3)–3.218(2) A.

Antiviral activity of seselin from Aegle marmelos against nuclear polyhedrosis virus infection in the larvae of silkworm, Bombyx mori

Ethnopharmacological relevanceTraditional Indian medicine has utilized Aeglemarmelos (L.) Corr. commonly called as bael in several indigenous systems against various diseases. Bioactive components isolated from various plant parts of A. marmelos were used in ethno-medicine. More precisely they are known for its antiviral property against various human and animal viruses. Aim of the studyThe study was conducted to investigate the antiviral activity of A.marmelos against Bombyx mori nucleopolyhedrovirus (BmNPV). Materials and methodsAmong the various crude extracts tested, hexane extracts of leaves of A. marmelos with promising anti-BmNPV activity was subjected to bioactivity guided fractionation based on column chromatography. Out of 40 fractions obtained from the fractionation, fractions showing similar TLC profiles were pooled into 14 fractions. A fraction with potential activity was used to purify a molecule with anti-BmNPV activity. This molecule was characterized through structural and functional analyses. ResultsThe functionally and structurally characterized molecule in the fraction with prospective anti-BmNPV activity revealed a single crystal compound ‘seselin’ (8, 8-dimethyl pyrido oxazine-2-one). ConclusionIt is therefore understood that this seselin compound could be used as a natural medicine for the management of NPV infection in the silkworm larvae under commercial conditions after suitable field evaluations.

Comprehensive studies of the transformation between antiferromagnetic CeCoGe3 and heavy fermion CeFeGe3 compounds

We report extensive studies of a series of alloys CeCo1−xFexGe3 in which suppression of the antiferromagnetic order in CeCoGe3 with temperature decreasing to 0 K was observed as a result of substitution of Co with Fe. Unusual temperature dependences were observed of a number of parameters characterizing these compounds: magnetic susceptibility, specific heat, electrical resistivity, magnetoresistance and thermoelectric power, which may be indication towards non-Fermi liquid behaviour connected with quantum critical point (QCP) or can result from a quantum Griffiths phase (QGP) formation. The three AFM transitions found previously for a single crystal CeCoGe3 compound were also detected in our high quality polycrystalline samples, including the case of x>0. All measurements, especially those of magnetocaloric effect (MCE), suggest that for samples with x≥0.1 the contribution of ferromagnetic component, known already for x=0 from the neutron diffraction experiments, increases significantly, with the AFM contribution still present at low temperatures. Finally, the use of different complementary methods enabled construction of a comprehensive magnetic phase diagram of CeCo1−xFexGe3 system.

The low temperature specific heat of single crystal Er-Al2 compound

The low temperature heat capacity of the ErAl2 single crystal compound have been measured in the temperature 2– 40 K using a modified adiabatic continues heating technique. The magnetic contributions to the total specific heat were extracted using similar but nonmagnetic “lattice blank”, which gives a good description of the non-magnetic contributions to the heat capacities. The magnetic specific heat exhibits large anomaly at the highly cooperative magnetic phase transition, which lies at about 12 K. A broad Schottky anomaly was shown centered at about 30 K. The magnetic contributions to the heat capacity of the ErAl2 compound, Cm(T) have been calculated using mean field approximation. The Hamiltonian has been taken to be the sum of crystal field and isotropic exchange terms. A computer program based on the molecular field approximation has been written to calculate the crystal field levels and the magnetic contributions to the heat capacity as a function of temperature in the ErAl2 compound. The critical exponent analysis showed that α′ ≈ α and A′/A ≈ 1.9. The low temperature magnetic specific heats behave as T3/2 in support of the spin wave excitations predictions.

Anomalous Electron Accumulation at Al2O3/in2O3 Interface Via Short-Range Ordered Two-Dimensional Electron Gas

Transparent conducting oxide (TCO) films, which is one of the widely used as window electrodes at the various devices, fulfil high electrical conductivity and optical transparency in the visible region of spectrum. Conventional TCO films are formed by the tuning charge transport of wide band gap oxides like indium gallium zinc oxide (IGZO), zinc oxide (ZnO), tin dioxide (SnO2), and indium oxide (In2O3). Among the various TCO candidates, In2O3 is an attractive TCO candidate since In2O3 can satisfied the visible transparency and high carrier density via doping processes. To achieve the high mobility In2O3 films, doping processes with metal dopants such as Ti, Zr, Mo, and W have been suggested by many previous study. Intrinsic In2O3, however, has n-type semiconductor due to its native oxygen vacancy act as n-type donor and indium interstitial. As another approach to gain highly conductivity TCOs, two-dimensional electron gas (2DEG) channel can be suggested since 2DEG channel can be applied to increase the electrical conductivity of oxide semiconductors up to the metallic conduction level. The tuning of electrical and optical properties in oxides via surface and interfacial 2DEG channels is of great interest, as they reveal the extraordinary transition from insulating or semiconducting characteristics to metallic conduction or superconductivity enabled by the ballistic transport of spatially-confined electrons. Although most previous studies have been carried out in crystalline phase like single crystal SrTiO3 or III-V compound semiconductor, realizing practical aspects of this exotic phenomenon toward short-range ordered and air-stable 2DEG channels remains a great challenge. In this study, we fabricated Al2O3/In2O3 heterojunction system on soda-lime glass consisting of In2O3 deposited by RF reactive sputter with a thickness from 8 to 100 nm and Al2O3 deposited by ALD with a thickness below 100 nm. We suggest that Al2O3/In2O3 heterojunction acts as short-range ordered 2DEG channel with a low temperature (~200 ℃). After deposition of Al2O3 layer, the heterojunction two-dimensional metallic channel was fabricated between Al2O3 and In2O3 interface as showing the metallic conduction with sheet charge density > 10 14/cm2, sheet resistance of 850 Ω/cm2, room temperature Hall mobility of 20.5cm2 V-1 sec-1 depending on the In2O3 thickness. To prove existence of 2DEG channel at the interface, we performed the I-V measurement, time of flight secondary ion mass spectrometry, ultraviolet-visible spectrophotometer, tunneling electron microscope–electron energy loss spectroscopy, X-ray photoelectron spectroscopy, and Hall measurement.

Nucleation and twinning in tin droplet solidification on single crystal intermetallic compounds

βSn nucleation is a key step in the formation of microstructure in electronic solder joints. Here, the heterogeneous nucleation of βSn is studied in undercooled tin droplets spread on the facets of various intermetallic compounds (IMCs). Nucleation undercoolings are measured in solidifying droplets and are linked to orientation relationships (ORs) measured by electron backscatter diffraction (EBSD). Preferred ORs developed on all IMCs studied. For the more potent nucleants (αCoSn3, IrSn4, PtSn4, PdSn4) the ORs represent relatively simple atomic matches. ORs with lower potency nucleants (Cu6Sn5, Ag3Sn, Ni3Sn4) had more complex atomic matches that are explored based on matching of the closest packed atomic rows. βSn solidification twinning is shown to be more complex than has been reported previously: both nucleation on an IMC facet and cyclic twinning of that grain occurred in many droplets on Cu6Sn5, Ag3Sn, Ni3Sn4; in all twinned droplets the <100>Sn twinning axis occurred along a direction on the IMC with the lowest linear atomic disregistry; and interrelated cyclic twins formed consisting of up to five rings of cyclic twins all related by shared <100>Sn axes.

Solid state structural investigations of the bis(chalcone) compound with single crystal X-ray crystallography, DFT, gamma-ray spectroscopy and chemical spectroscopy methods

A bis(chalcone), (2E,6E)-2,6-bis((E)-3phenylallidene)cyclohexanone, was characterized by 1H NMR, 13C NMR, FTIR, UV-Vis spectroscopy, gamma-ray spectroscopy and single crystal X- ray structural analysis. The optimized molecular structure of the compound is calculated using DFT/B3LYP with 6-31G (d,p) level. The calculated geometrical parameters are in good agreement with the experimental data obtained from our reported X-ray structure. The powder and single crystal compounds were gama-irradiated using clinical electron linear accelerator and 60Co gamma-ray source, respectively. Spectral studies (1H NMR, 13C NMR, FTIR and UV-Vis) of powder chalcone compound were also investigated before and after irradiation. Depending on the irradiation notable changes were observed in spectral features powder sample. Single crystal X-ray diffraction investigation shows that both unirradiated and irradiated single crystal samples crystallizes in a orthorhombic crystal system in the centrosymmetric space group Pbcn and exhibits an C-H..O intramolecular and intermolecular hydrogen bonds. The crystal packing is stabilised by strong intermolecular bifurcate C-H..O hydrogen bonds and π…π stacking interactions. The asymmetric unit of the title compound contains one-half of a molecule. The other half of the molecule is generated with (1-x,y,-3/2-z) symmetry operator. The molecule is almost planar due to having π conjugated system of chalcones. However, irradiated single crystal compound showed significant changes lattice parameters, crystal volume and density. According to results of gamma-ray spectroscopy, radioactive elements of powder compound which are 123Sb(n,g),124Sb,57Fe(g,p),56Mn, 55Mn(g,n), and 54Mn were determined using photoactivation analysis. However, the most intensive gamma-ray energy signals are 124Sb.