Band Gap Research Articles

Band structure database of layered intercalation compounds with various intercalant atoms and layered hosts

AbstractHere we provide a database comprising electronic band structures of 9,004 layered intercalation compounds, where atoms are intercalated into a host layered compound with different intercalant atoms, along with 468 structures related to the layered host compounds. Additionally, we provide properties derived from the electronic states such as band gap as well as stability-related properties like formation energies. Direct comparison of the band structures before and after intercalation is generally challenging due to changes in their space group and k-path. However, in this study, we developed new k-paths consistent with the host materials, allowing for the direct comparison of band structures before and after intercalation. This enables direct and quantitative discussion of the band structure changes induced by the intercalations and provides a valuable database for intercalant-driven band engineering. Layered intercalation compounds are widely used in many fields, including superconductivity and energy applications, and understanding of electronic structures is necessary. The feature of our database holds promises for the development of layered compounds with enhanced functionalities through database utilization.

Controllable Heavy n–type Behaviours in Inverted Perovskite Solar Cells with Non‐Conjugated Passivants

AbstractInterfacial issues between the perovskite film and electron transport layer greatly limit the efficiency and stability of inverted (p‐i‐n) perovskite solar cells (PSCs). Despite organic ammonium passivants have been widely established as interfacial layers, they failed to improve electron extraction. Here, we reported that the heavy n‐type characteristics in a low band gap perovskite film could be modulated by incorporating non‐conjugated ammonium passivants with strong electron‐withdrawing abilities. This resulted in a significant enhancement of electron extraction in the heavily n‐type doped perovskite. The passivant‐treated PSCs exhibited a power conversion efficiency of 25.74 % with an excellent fill factor of 85.4 % and a high open‐circuit voltage of 1.166 V, which are significantly higher than that of the control device. The unencapsulated devices maintained 88 % of their initial PCEs after 1,200 hours at 85 °C.

A Theoretical Examination of Various Complexes of a Proposed Novel Chemosensor Material—Graphene/SiC

The potential of semiconducting, corrugated graphene, grown on silicon carbide, as an active element in chemosensors is studied in the present work. For this purpose, the adsorption of benzene, diazepam and 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) on the material’s surface was modeled. According to the graphene sheet bending and adsorbate–adsorbent distances, the heterostructure favors the ligands in the order of diazepam < benzene < TCDD. The apparent ambiguity in the results for diazepam is easy to explain. The abundance of lone pairs and π-electrons compensates for the low-symmetry, non-planar, far from optimal (adsorption-wise) geometry. The maximum band gap change in the heterostructure, caused by adsorption, is 0.02 eV. Intermolecular binding does not alter the HOMO–LUMO difference in benzene and TCDD by more than 0.01 eV. The completely planar molecules are not expected to undergo significant geometrical changes; hence, the alteration in their frontier orbitals is also minimal. The adsorption of diazepam, however, causes significant changes in the projected density of states of both structures in the complex. In conclusion, corrugated graphene is applicable as an active material in selective chemosensors for non-planar aromatic molecules.

Strongly enhanced shift current at exciton resonances in a noncentrosymmetric wide-gap semiconductor.

Excitons are fundamental quasiparticles that are ubiquitous in photoexcited semiconductors and insulators. Despite causing a sharp and strong photoabsorption near the interband absorption edge, charge-neutral excitons do not yield photocurrent in conventional photovoltaic processes unless dissociated into free charge carriers. Here, we experimentally demonstrate that excitons can directly contribute to photocurrent generation through a nonlinear light-matter interaction in a noncentrosymmetric semiconductor CuI. Epitaxial thin films of CuI exhibit a substantial enhancement of photocurrent at exciton resonance energies even below the bandgap. From the light polarization dependence, this photocurrent is identified to be shift current, a nonlinear photocurrent driven by the change in the geometric Berry phase of electron wave functions upon the optical transition. The shift current at the exciton resonance is much larger than that induced above the band gap by free electron-hole excitation, and their signs are opposite. First-principles calculations elucidate that the sign and magnitude of the exciton shift current are strongly dependent on the strain in the thin film. The present study reveals the crucial role of excitons in enhancing the shift current magnitude and its strain sensitivity, and will open an unprecedented route for efficient manipulation of nonlinear optical effects.

Tuning structures and catalysis performance of two-dimensional covalent organic frameworks based on copper phthalocyanine building block and phenyl connector.

Based on the experimentally reported stable and conductive two-dimensional covalent organic frameworks with copper phthalocyanine (CuPc) as building block and cyan substituted phenyl as connector (CuCOF-CN) as an electrocatalyst for CO2 reduction reaction (RR), first principle calculations were performed on CuCOF-CN and its analog with the CN being replaced by H (CuCOF). Comparatively studied on the crystal structures, electronic properties, and CO2RR performance of the two catalysts found that CuCOF has reduced crystal unit size, more positive charge on Cu and CuPc segments, smaller band gap, and lower reaction barrier for CO2 RR than CuCOF-CN. CuCOF is proposed to be good potential electrocatalyst with good environment friendliness. The substituent effect and structure-property-performance relationship would help for designing and fabricating new electrocatalysts.

First-principles calculations of the effect of vacancy defects on the optoelectronic and mechanical properties of the double perovskite Cs2NaInCl6

Abstract Cs2NaInCl6 have become a hot research topic in perovskite optoelectronic materials. However, there is no research on the vacancy properties of Cs2NaInCl6 at present. Herein，using density functional theory-based first-principles calculations, the impact of Cs, Na, In, and Cl single vacancies on the microstructure, electronic, optical, and mechanical properties of the double perovskite Cs2NaInCl6 were investigated. The research shows that the presence of vacancy defects leads to distortion of the Cs2NaInCl6 double perovskite structure and an increase in the unit cell volume. Cs vacancy (VCs) and Na vacancy (VNa) cause an increased band gap for Cs2NaInCl6, by 2.92eV and 3.1eV respectively, without changing the characteristics of the initial direct band gap; VIn and VCl cause the intrinsic semiconductor Cs2NaInCl6 to transform into p-type and n-type semiconductors, respectively, altering the conductivity of Cs2NaInCl6. In terms of optical properties, different vacancy defect systems exhibit different absorption abilities in the visible and ultraviolet light ranges. The defect system overall improves light absorption in the low energy region, and as the incident photon energy increases, the material exhibits the best optical performance at around 15eV. In addition, it is found that VCs, VNa, and VIn caused blue shift in the absorption edge of Cs2NaInCl6, while VCl caused red shift in the absorption edge. In terms of mechanical properties, defects cause varying degrees of reduction in Young's modulus (E), shear modulus (G), and bulk modulus (B) of Cs2NaInCl6, which to some extent alters the mechanical properties of Cs2NaInCl6. These research results provide theoretical guidance for understanding the influence of vacancies on the properties of Cs2NaInCl6 double perovskite and optimizing the performance of perovskite optoelectronic devices, and they also enhance its applications in photovoltaic cells, optoelectronic sensors, and other optoelectronic coupling devices.

Three-channel demultiplexer based on one-dimensional magnonic crystal waveguides using defect modes

Abstract In this work, the transfer matrix method is used to study magnetostatic spin waves (SWs) in magnonic crystal (MC) waveguide. By eliminating structural symmetry and creating a defect in a completely periodic structure, the localization of SWs with frequencies corresponding to the defect mode in the band gap has been realized. The proposed structure consists of three yttrium-iron-garnet films with the same thickness, 5 μm, with an array of etched grooves with different defects. The designed demultiplexer filters specific frequencies with high precision and directs them to designated outputs. The quality factor for the MC waveguides is 20901, 20903 and 20904 at central frequency of 6.2704 GHz, 6.2709 GHz and 6.2714 GHz, respectively. The results demonstrate that the proposed structure leads to the realization of the three-channel GHz-ranged demultiplexer in magnonic circuits.

Comprehensive perspectives: fabrication, luminescence, and in-vitro properties of Tm3+-doped SrS

ABSTRACT In this study, the Tm3+-doped SrS samples were synthesised using the sol–gel method and investigated their luminescence and in-vitro characteristics. The structural analysis confirmed the monoclinic crystalline structure, with evident incorporation of Tm3+ ions into the SrS lattice. Optical band gap energies were determined to be in the range of 3.94–4.05 eV. Photoluminescence (PL) measurements revealed visible red emission (around 640 nm) originating from the1G4 → 3F4 transition of Tm3+ ions within the SrS lattice. In-vitro analysis demonstrated enhanced hemocompatibility resulting from thulium doping. The biocompatibility, combined with visible emission characteristics, indicates promising applications in bioimaging. This research sheds light on the synthesis and characterisation of Tm3+-doped SrS samples, highlighting their potential for bioimaging and other related fields.

Electronic, optical, elastic, piezoelectric and vibrational properties of P63 KLiSO4

Abstract KLiSO4 of the P63 symmetry is a well refined crystal at room temperature, which is a pyroelectric material with a large second harmonic generation response. However, its fundamental physical properties are still not well studied. In this work, first principles calculations are performed to study its electronic, optical, elastic, piezoelectric and vibrational properties. The results indicate that it is an ionic crystal with a large indirect band gap. Calculated optical properties imply that P63 KLiSO4 has little optical anisotropy at low frequencies. Obtained elastic constants reveal that it is mechanically stable but anisotropic, as illustrated by the directional bulk and shear moduli. Piezoelectric coefficients, dielectric constants, and Born effective charges (BECs) are computed using the density functional perturbation method. Studies disclose that it has a greater piezoelectric coefficient along the c axis. The ions have more contribution to the total dielectric constants than the electrons. The S atoms have the largest BECs. The phonon vibrational modes at the Brillouin zone center are analyzed by the factor group theory. Its infrared and Raman spectra are simulated. The causation for the vanishment of some infrared peaks in the computed infrared spectrum is uncovered. Additionally, elastic related moduli, hardness, melting point and electromechanical coupling coefficients of P63 KLiSO4 are also predicated.

Ferroelectric, Switchable Dielectric and Nonlinear Optical Properties in Inorganic-Organic Lead-Free 1D Hybrids Based on Bi(III) and Azetidine: (C3NH8)2[BiCl5], (C3NH8)2[BiBr5

This study investigates lead-free organic-inorganic hybrids (C3NH8)2[BiCl5] (ABC) and (C3NH8)2[BiBr5] (ABB), focusing on their structural, dielectric, ferroelectric, and optical properties. Both compounds exhibit paraelectric (I) to ferroelectric (II) phase transitions (PTs) at 230/233 K and 228/229 K, respectively, transitioning from orthorhombic (Pnma) to monoclinic (P21) phases, with distorted [BiX6]3- octahedra forming 1D chains. Quasielastic neutron scattering and solid-state 1H NMR studies reveal the localized motion of azetidinium cations. Dielectric measurements of ABC and ABB show step-like permittivity changes by 11-12 units post-transition I → II, demonstrating reversible switching behavior. Absorption studies reveal band gaps of 3.24 eV for ABC and 2.76 eV for ABB, classifying them as insulators. Luminescence spectra at 77K display 578 nm (ABC) and 708 nm (ABB) emissions, attributed to 3P1,0 → 1S0 transitions. Both compounds demonstrate stable second harmonic generation (SHG) switching of the on-off type. The switching performance is evaluated over multiple thermal cycles using the treq metric, which decreases with increasing temperature change rate and indicates that ABB's SHG switching is approximately 30% faster than that of ABC.

Substrate-induced strain upshot on the optical and optoelectronic properties of trilayer MoS2.

The characteristics of 2D layered MoS2 film are highly dependent on the substrate it is grown on which leaves us privileged to achieve unique and tunable properties. In this study, trilayer MoS2 films have been grown on fused quartz, crystalline quartz (z-cut), sapphire (0001), and silicon (100) substrates. MoS2 film grows as freestanding on amorphous fused quartz, while it experiences an in-plane tensile strain on the sapphire and silicon. Unprecedentedly we show that due to a large mismatch in the lattice parameter as well as in the thermal expansion coefficient, MoS2 grows with a significant compressive strain both along both in-plane on the crystalline quartz. The developed strain causes an alteration in its electronic structure, causing a 30 meV blue shift in the photoluminescence peak and an increased band gap in addition to fewer sulphur vacancies. Comparatively, the film on sapphire having tensile strain along the in-plane exhibits more sulphur vacancies increasing the electron density. The photoresponse time, photosensitivity, and charge separation distinctly vary for the MoS2 films depending on the substrates. This study underscores the influence of substrate on MoS2 film opening further research scopes on tunable properties owing to 2D layer-substrate interactions.

Comparative study of the photocatalytic activity of g-C3N4/MN4 (M = Mn, Fe, Co) for water splitting reaction: A theoretical study.

In this study, nanocomposites of g-C3N4/MN4 (where M is Mn, Fe and Co) have been designed using advanced density functional theory (DFT) calculations. A comprehensive analysis was conducted on the geometry, electronic, optical properties, work function, charge transfer interaction and adhesion energy of the g-C3N4/MN4 heterostructures and concluded that g-C3N4/FeN4 and g-C3N4/CoN4 heterojunctions exhibit higher photocatalytic performance than individual units. The better photocatalytic activity can be attributed mainly by two facts; (i) the visible light absorption of both g-C3N4/FeN4 and g-C3N4/CoN4 interfaces are higher compared to its isolated analogs and (ii) a significant enhancement of band gap energy in g-C3N4/FeN4 and g-C3N4/CoN4 heterostructures limited the electron-hole recombination significantly. The potential of the g-C3N4/MN4 heterojunctions as a photocatalyst for the water splitting reaction was assessed by examining its band alignment for water splitting reaction. Importantly, while the electronic and magnetic properties of MN4 systems were studied, this is the first example of inclusion of MN4 on graphene-based material (g-C3N4) for studying the photocatalytic activity. The state of the art DFT calculations emphasis that g-C3N4/FeN4 and g-C3N4/CoN4 heterojunctions are half metallic photocatalysts, which is limited till date.

Facile synthesis and characterization of zinc molybdate (ZnMoO4) nanosheets for electrochemical supercapacitor application

Abstract This study explores the synthesis and characterization of zinc molybdate (ZnMoO4) nanosheets with emphasis on their potential application for energy storage devices particularly supercapacitors. The synthesis of ZnMoO4 nanosheets was done through co-precipitation followed by examination of their structure, morphology, optical, thermal behaviour and electrochemical performance by various characterization techniques. X-ray diffraction (XRD) analysis confirmed that the formation of monoclinic ZnMoO4 phase with the average crystallite size 17.93 nm. Scanning electron microscopy (SEM) and Transmission electron microscopy (TEM) revealed that this material had nanosheets-like structure which helps to increase ion transport and surface area; these two factors are essential for enhancing the material’s supercapacitor efficacy. The semiconductor characteristics were determined using UV–Visible diffuse reflectance spectroscopy (UV-DRS) which indicated a band gap energy of 4.2 eV. Fourier transform infrared (FTIR) analysis confirmed that the presence of Zn–O and Mo–O bonds in their crystal lattice. Thermogravimetric analysis (TGA) showed that the ZnMoO4 nanosheets had thermal stability since they experienced only a slight mass loss of 2.57 % up to 800 °C. Cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD) tests were undertaken to find out the specific capacitance and the value is 618 F g⁻1 at a current density of 1 A g⁻1.

Band gap engineering and photoelectronic properties of novel pentagonal materials penta-XN2 (X = Ni, Pt): a first principle calculations

Abstract Two-dimensional pentagonal materials as the next-generation nanoelectronic devices are promising candidates due to their interesting structures and novel electronic, mechanical, optical and other properties. Penta-NiN2, a newly synthesized material with pentagonal atomic arrangement under high pressure (ACS Nano 15 (2021), 13 539), has also sparked considerable interest. This study systematically investigates the effects of the biaxial strain on the electronic structure of monolayer penta-NiN2 (penta-PtN2). Furthermore, combining the non-equilibrium Green’s function approach, we research the optoelectronic and transport properties of penta-NiN2 (PtN2). The results indicate that biaxial strain can effectively modulate the bandgap of penta-NiN2 (PtN2), particularly achieving a semiconductor-to-metal transition under compressive strain. Moreover, tensile and compressive strains effectively enhance the optical characteristics of penta-NiN2 (PtN2) in visible light range. Under tensile and compressive strains, the absorption peak of penta-NiN2 shows a red shift and a blue shift in visible region, respectively. The pin-junction photodiode of penta-NiN2 (PtN2) exhibit significant photocurrent under illumination. The strongest photocurrent is observed in penta-NiN2 photodiodes under −3% compressive strain, showing the highest response to yellow light. Under the tensile stress of 7% and compressive stress of −3%, the photocurrent of the Penta-PtN2 photodiode is enhanced in the yellow and green light regions. Additionally, applying compressive strain reduces the bandgap of penta-NiN2 (PtN2), significantly enhancing its transport properties and thereby inducing a switch effect in devices. In summary, our study demonstrates that penta-XN2 (X = Ni, Pt) is a promising material in the fields of nanoelectronics and optoelectronic devices.

Modulation for Redox States of Single-Walled Carbon Nanotubes: Effect of Wrapping Conjugated Polymers.

Controlling the redox states of single-walled carbon nanotubes (SWNTs) is important for the optimization of their real performances in various fields. By means of in situ photoluminescence (PL) spectroelectrochemical measurements, we report a successful modulation for the redox parameters (redox potentials and electrochemical band gap) of (6,5) and (7,5)SWNTs with a simple change in conjugated polymers (CPs) non-covalently wrapped on the nanotubes. The large shift in the band gap (187 meV for (6,5)SWNTs and 101 meV for (7,5)SWNTs) was connected to the prominent difference in the interactions between the CPs and SWNTs as suggested by molecular dynamics (MD) simulations, while a striking difference in the 𝜋-electrons states of CP/SWNTs enabled the tuning of SWNTs' electronic states. Asymmetrical modulation for the reduction potential (LUMO) and oxidation potential (HOMO) of the SWNTs was observed as well. Our results can be promising for a simple but precise control of the electric states of SWNTs.

A Poly(2,7‐anthrylene) with peri‐Fused Porphyrin Edges

AbstractAnthracene has served as an important building block of conjugated polymers with the connecting positions playing a crucial role for the electronic structures. Herein, anthracene units have been coupled through their 2,7‐carbons to develop an unprecedented, conjugated polymer, namely, poly(2,7‐anthrylene) featuring additional peri‐fused porphyrin edges. The synthesis starts from a 2,7‐dibromo‐9‐nickel(II) porphyrinyl‐anthracene as the pivotal precursor. Polymerization is achieved by an AA‐type Yamamoto coupling, followed by a polymer‐analogous oxidative cyclodehydrogenation to obtain a peri‐fusion between porphyrin and anthracene moieties. Although further cyclodehydrogenation between the repeating units cannot be achieved in solution, the thermal treatment of the precursor polymer derived from 2,7‐dibromo‐9‐porphyrinyl‐anthracene on a metal surface realizes the full cyclodehydrogenation. The difference between solution and on‐surface reactivity can be rationalized by the larger dihedral angle between repeat units in solution, which is reduced under the pronounced interaction with the metal surface. The peri‐fusion in the title polymer gives rise to a narrow electronic band gap optical absorptions extending far into the near‐infrared region. Oligomeric models are synthesized as well to support the analyses of the electronic and photophysical properties.

Entropy and Electronic Structure Modulation of a Prussian Blue Analogue Cathode with Suppressed Phase Evolution for Potassium-Ion Batteries.

Severe structural evolution and high content of [Fe(CN)6]4- defects drastically deteriorate K-ion storage performances of Prussian blue-based cathodes. Herein, a potassium manganese iron copper hexacyanoferrate (KFe2/3Mn1/6Cu1/6HCF), with suppressed anionic vacancies, eliminated band gap, and low K-ion diffusion barrier, is regarded as a cathode for potassium-ion batteries. The entropy stabilization effect and robust Cu-N bond induced by the inert Cu-ion with large electronegativity boost KFe2/3Mn1/6Cu1/6HCF to exhibit great phase state stability, thus inhibiting the structural transition of monoclinic ↔ cubic. Hence, KFe2/3Mn1/6Cu1/6HCF undergoes a zero-stress solid-solution reaction mechanism, where Fe and Mn serve as dual active sites for charge compensation. Consequently, KFe2/3Mn1/6Cu1/6HCF displays a high reversible capacity of 127.5 mAh·g-1 with an energy density of 469.2 Wh·kg-1 at 10 mA·g-1 and superior cyclic stability with a high retention of 90.7% over 100 cycles. A high-energy-density K-ion full battery is assembled, contributing an ultralong lifetime over 1000 cycles with a low-capacity fading rate of 0.038% per cycle.

Enhancing UV photodetection sensitivity via pulsed laser optimization in SnO2:WO3/Si nanostructures

Abstract This manuscript investigates the deposition of tin oxide (SnO2) doped tungsten trioxide (WO3) films on silicon (Si) substrate using pulsed laser deposition technique (PLD) for ultraviolet (UV) photodetection. The structural, optical, morphological, electric, and photodetector properties of SnO2 doped WO3 films were extensively investigated. The optical characteristics, using UV-Vis spectroscopy, reveals a tunable optical band gap ranging from 2.85 eV to 2.25 eV with increasing laser energy, which is consistent with the findings obtained from photoluminescence (PL) analysis. Raman spectroscopy demonstrates three vibration modes at 319.80, 603.30, and 866.20 cm-1. Field emission scanning electron microscopy (FESEM) images displayed spherical nanoparticles with average diameters of 43.90, 47.55, and 62.20 nm for 140, 180, and 220 mJ, respectively. Atomic force microscopy (AFM) measurements indicate an increase in the thin film grain size, roughness surface, and root mean square at higher laser energies (140, 180 and 220 mJ). Under illumination condition, the photodetector gives a considerable photocurrent amount (0.5 mA), which increases with higher laser energies. The proposed geometry demonstrates an excellent photo-response within the wavelength range of 350 to 550 nm, mainly at 420 nm. The optimized device illuminated with laser energy of 220 mJ exhibits a response and recovery time of 352 ms and 737 ms, respectively, highlighting its potential for efficient and responsive applications.

Biodegradable cobalt and tin doped chitosan nanocomposites from structure tailoring to solar-driven photocatalytic degradation of toxic organic dyes.

The primary concern is the large amounts of emitted organic dyes through wastewater from numerous sectors. One of the most hazardous dyes commonly used in the industrial sector is methyl violet. It has been known to cause skin, gastric, and respiratory disorders. Therefore, a novel photocatalyst based on cobalt‑tin sulfide (Co3Sn2S2) was prepared using the solvothermal process. The photocatalyst was supplemented with Chitosan to prepare the cobalt tin sulfide-chitosan composite (Co3Sn2S2/Chi) for the photocatalytic degradation of methyl violet dye. Based on EDX analysis, a definite ratio of tin, cobalt, and sulfide was found. The FTIR of Co3Sn2S2/Chi revealed the characteristic bands of chitosan and metal sulfide bonds. SEM results showed that the particle had an irregular shape. The composite's crystalline structure was identified by XRD analysis as being 56 nm in crystalline size. The photocatalyst had a narrow band gap of 1.02 eV. At ideal conditions, the developed photocatalyst demonstrated greater degradation efficiency of methyl violet dye under solar light irradiation. The photocatalyst successfully decomposed 95 % of the methyl violet dye (40 ppm) within 70 min, operating at a pH of 9.0. This remarkable degradation was achieved by employing 0.25 g of the photocatalyst. The photocatalyst is more appealing and can be reused for up to three successive cycles. The photocatalyst is well-suited for "pseudo-first-order kinetics" to decontaminate methyl violet dye. The novel photocatalyst showed the most robust ability to decolorize methyl violet when exposed to sunlight and was a viable substitute for dye detoxification of organic dyes from wastewater.

Anticancer, antimicrobial, insecticidal and molecular docking of sarcotrocheliol and cholesterol from the marine soft coral Sarcophyton Trocheliophorum.

The anticancer, antimicrobial, and insecticidal activities of sarcotrocheliol (1) and cholesterol (2) obtained from the soft coral Sarcophyton trocheliophorum (S. trocheliophorum) were intensively studied. According to this study, both compounds 1 and 2 showed potential cytotoxicity towards the human colorectal carcinomaHCT-116 (IC50 10.4, 11.8µg/mL) and human liver carcinoma HepG2 cell lines (IC50 8.8, 12.0µg/mL), respectively. Compounds 1 and 2 were evaluated as potential inhibitors of caspase-3, a member of the cysteine protease family, which is considered a key enzyme in inducing cell apoptosis. Results showed that compounds 1 and 2 have induced apoptosis via up-regulation of caspase-3. Sarcotrocheliol (1) displayed antimicrobial activity against P. aeruginosa (15mm), B. subtilis (15mm), M. luteus (14mm) and C. albicans (15mm), with a MIC of 1.5µg/mL against the reported test microorganisms. On the other hand, cholesterol (2) showed less activity towards P. aeruginosa (10mm), B. subtilis (14mm), S. aureus (12mm) and C. albicans (10mm) with MICs of 3.0, 1.5, 1.5 and 3.0µg/mL against the tested microorganisms, respectively. Larvicidal activity revealed that compounds 1 and 2 induced remarkable toxicity against the third instar larvae of the mosquito, Culex pipiens even at concentration of 2 ppm. Adulticidal activity data showed that tested compounds are distinctly potent toxicants against the housefly, Musca domestica adult females. Overall, compound 2induced much more insecticidal activity than 1, and M. domestica adult females were more sensitive to tested compounds than C. pipiens larvae. Computationally, Density Functional Theory (DFT) analyses revealed that compound 2 had a higher dipole moment and lower band gap energy when compared to compound 1. So, compounds 2 is chemically more reactive and less stable than compound 1. According to the molecular docking study against PDB IDs: 3KJF, 5UHF and 1ACJ, compounds 1 and 2 demonstrated their activity mode as anticancer, antimicrobial, and insecticidal agents. The compounds exerted many interactions and showed high binding to the proteins, recognizing their potential as drug candidates with broad bioactivities.