Bismuth oxyselenide (Bi2O2Se), a two-dimensional (2D) semiconductor, is a promising postsilicon channel material for field-effect transistors (FETs) at sub-3 nm technology nodes. It offers high intrinsic mobility and a stable, lattice-matched interface with its native oxide, Bi2SeO5. Reported mobilities are high, reaching 4.7 × 105 cm2 V-1 s-1 at 2 K and 812 cm2 V-1 s-1 at 300 K in three-dimensional (3D)-FETs, and 2.0 × 104 cm2 V-1 s-1 at 2 K and 313 cm2 V-1 s-1 at 300 K in 2D-FETs. However, the dominant scattering mechanisms that limit this mobility remain unclear. We develop a unified mobility model that incorporates ionized impurity, surface roughness, longitudinal optical phonon, electron-electron, and acoustic deformation potential scattering. The model quantitatively reproduces experimental data from the bulk material to the monolayer limit. We found that in ultrathin channels, surface roughness scattering is strongly reduced, while acoustic phonon deformation potential scattering becomes the dominant limiting mechanism. These insights establish a mechanistic understanding of charge transport in Bi2O2Se and provide crucial guidelines for device design at sub-1 nm nodes.

A Zn-based metal-organic framework (Zn-MOF) was synthesized via a solvothermal process using Zn (NO3)(2)center dot 6H(2)O and 2-methylimidazole (2-Hmim) in ethanol at 120 degrees C for 24 h, yielding a crystalline structure consistent with ZIF-8, exhibiting a high surface area (1820.73 m(2) g(-1)) and a large pore size (1.47 nm). The ZIF-8 powder was coated onto a Zn plate (ZIF-8@Zn) and evaluated as a Zn-ion battery anode, demonstrating significantly enhanced cycling stability, with a lifespan up to 200 h across all current densities, outperforming bare Zn (132, 49, 34, 36, and 20 h for 1-5 mA cm(-2)) in a 2 M ZnSO4 electrolyte. Post-plating/stripping analysis revealed that ZIF-8@Zn maintained a smooth morphology, whereas bare Zn exhibited pronounced roughness and dendrite formation. Cross-sectional SEM images confirmed a swollen ZIF-8 layer with reduced Zn thickness at higher plating/stripping current densities, and XRD analysis detected Zn4SO4(OH)6 center dot 4H(2)O and Zn4SO4(OH)6 center dot 5H(2)O byproducts on both electrodes. The ZIF-8@Zn||V2O5 full-cell exhibited superior capacity (314.03 vs. 251.75 mAh g(-1) at 100 mA g(-1)) and long-term stability, with a 22.71 % capacity increase after 1000 cycles, in contrast to an 11.52 % reduction in the Zn||V2O5 cell, highlighting ZIF-8@Zn's potential for stable Znion batteries.

Bismuth oxyhalides (BiOX; X = Br, I) are semiconductors with attractive electronic and optical properties. However, charge transport in these ionic compounds is predominantly dominated by polaron formation, which is still insufficiently understood. Herein, we employ density functional perturbation theory (DFPT) to investigate polaronic effects on carrier transport in BiOBr, BiOI, and their BiOBr-BiOI heterostructure. We compute a comprehensive set of transport-relevant properties, including band structures, effective masses, dielectric constants, phonon dispersions, electron-phonon coupling strengths, and both polaronic and total carrier mobilities. The results show that all systems exhibit anisotropically large polaron behavior arising from intermediate coupling between carriers and longitudinal optical phonon modes. Electron polarons show high mobility along the [100] and [010] directions, while hole polarons preferentially move along the layered [001] axis. In the BiOBr-BiOI heterostructure, both electron and hole mobilities are relatively reduced due to stronger electron-phonon coupling induced by interfacial dipole fields. By incorporating various carrier scattering mechanisms, including acoustic deformation potential, ionized impurities, and large polarons, we calculate carrier mobilities in close agreement with available experimental data of BiOI. Our study provides detailed insight into polaron-assisted charge transport in bismuth oxyhalides and their heterostructures, offering guidance for the design of efficient optoelectronic and energy devices.

Bismuth oxytelluride (Bi2O2Te) nanosheets, a 2D non-van der Waals (2D-nvdW) semiconductor, has exceptionally high carrier mobilities, between 496 and 584 cm2V-1s-1 at room temperature (RT). Its numerous potential applications in multifunctional electronic devices have sparked much research interest. However, comprehensive explanations of the high RT mobilities and transport scattering processes in the Bi2O2Te nanosheet films are still sought. Herein, measured mobility data, between 5000 and 54,074 cm2V-1s-1 at 2 K and 125-584 cm2V-1s-1 at 300 K, are examined and modeled considering several scattering sources, including ionized impurities, longitudinal optical (LO) phonon, and electron-electron interactions. The total mobility based on three scattering mechanisms provided good quantitative agreement with the experimental results from thicknesses ranging from 21.0 to 55.0 nm. Ionized impurity scattering limits mobility at temperatures lower than 50 K, but LO phonon and electron-electron scatterings dominate at temperatures between 50 and 300 K. When the thickness decreases to 21.0 nm, electron-electron scattering strength becomes stronger and the RT mobility drops to 125 cm2 V-1 s-1. These findings advance the knowledge of the charge transport mechanisms that underlie the Bi2O2Te nanosheet and provide more details for other 2D-nvdW and 2D semiconductors.

Bismuth oxyiodide (BiOI), in monolayer and bulk forms, is a lead-free semiconductor material that has sparked increased interest for applications in perovskite solar cells and X-ray detectors. It is vital to clarify the transport nature of photoexcited charge-carriers to improve device performance. However, the transport scattering mechanisms remain poorly understood, and a detailed explanation of the measured charge-carrier mobilities in this material system is still under scrutiny. Herein, we implement transport scattering models that include LO phonon scattering based on the polaronic effect and ionized impurity scattering due to deep-level defects to elucidate photoexcited charge mobilities. We found that large polarons produced by photoexcited charge carriers coupled with LO phonon modes of 86 cm-1 and 156 cm-1 play a key role in the transport process of the BiOI system. Large polaron mobility provides a good explanation for the measured mobilities in single crystal samples between 26–83 cm2V-1s-1 at 295 K. The estimated results from both transport scattering models agree with the temperature-dependent mobilities measured in thin-film samples, between 13 cm2V-1s-1 at 5 K and 3 cm2V-1s-1 at 295 K. This work provides important insights into a band like transport feature in the BiOI system.

An all-perovskite tandem cell based on narrow-bandgap mixed tin-lead (Sn-Pb) alloyed perovskites is a potential photovoltaic device whose power conversion efficiency can exceed the Shockley-Queisser limit of a single-junction solar cell, 33%. However, comprehensive descriptions of the charge-carrier mobilities and transport mechanisms in the mixed Sn-Pb perovskite system remain elusive. Herein, we integrate density functional theory (DFT) calculations with charge transport models to provide more insight into the electronic structures and transport behaviors of these materials. We specifically employ a model using large polaron transport based on LO phonon scattering and ionized impurity scattering due to the oxidation of Sn2+ to Sn4+. DFT simulations revealed that there is a crossover in the electronic properties of pure-Sn and pure-Pb perovskites at Pb contents of more than 0.5, which causes increasing reduced effective mass as the Pb content increases. Theoretical calculations for charge-carrier mobility were in agreement with the experimental data between 23 and 89 cm2 V-1 s-1 at room temperature. In mixed Sn-Pb perovskites, LO phonon scattering predominates. However, in pure-Sn perovskites, transport scatterings based on LO phonon and ionized impurity scatterings are important. This discovery advances our knowledge of the transport mechanisms underlying the system of mixed Sn-Pb compounds.

V2O5 was hydrothermally modified in NaOH or KOH solutions at 180 degrees C for 24 h. The NaOH-modified powders had a nanorod-like structure with a crystal structure matching Na2V6O16nH(2)O. The TG/DTA results of Na2V6O16nH(2)O powders show a mass reduction of 4.24 % at 300 degrees C, corresponding to n of 1.496. KOH-modified powders have large rods and irregular structures with a crystal structure matching KV3O8. Its TG/DTA spectrum shows a very small percentage change, just 0.37 % at 600 degrees C. Cyclic voltammetry (CV) curves of a Na2V6O16nH(2)O cathode in a 2 M ZnSO4 electrolyte exhibit higher oxidation and reduction current densities than those of pure V2O5 and KV3O8 electrodes.The best capacity of a Na2V6O16nH(2)O electrode is 296.10 mAh g(-1) at a current density of 50 mA g(-1), which is higher than those of pure V2O5 (102.90 mAh g(-1)) and KV3O8 (91.07 mAh g(-1)) electrodes. EDS and XPS results reveal that the charge and discharge states involve de-insertion and insertion of Zn2+ ions out of/into the electrodes. Computational analysis of Zn intercalation into V2O5, Na2V6O16nH(2)O, and KV3O8 structures displays increasing electron density on neighboring V atoms, which explains the increasing V4+/V5+ ratio in the discharged state as evidenced by XPS spectra.

Lanthanum-doped barium stannate (La-doped BaSnO3 or LBSO) has attracted the attention of researchers and engineers because of its wide range of potential applications in electronic and optoelectronic devices. This is due to a combination of its exceptional room temperature (RT) mobility of 320 cm2 V−1 s−1 and high visible range transparency. However, epitaxial LBSO films made using strategic deposition techniques such as molecular beam epitaxy, pulsed laser deposition, and magnetron sputtering show comparatively low RT mobilities, between 24 and 183 cm2 V−1 s−1, and an accurate description of these RT mobilities is still sought. Herein, we provide the underlying scattering mechanisms related to longitudinal optical (LO) phonons, threading dislocation, and ionized donor defects to elucidate the RT mobilities in LBSO epitaxial films. It was found that the total mobility estimated using Matthiessen's rule provided strong quantitative agreement with experimental results. The large polaron mobility based on LO phonon scattering dominated the whole spectrum of electron concentrations in this system. It was an upper bound mobility, i.e., the mobility limit attained at 320 cm2 V−1 s−1. The calculated mobility associated with LO phonon and threading dislocation scatterings adequately verified the experimental results between 150 and 183 cm2 V−1 s−1. The predicted results for all three scattering types were predominant in experimental data at less than 150 cm2 V−1 s−1. These investigations deepen our understanding of mechanisms governing the charge transport scattering in epitaxial LBSO films and pave the way for the development of novel semiconductor thin films for use in electronic and optoelectronic devices.

CH3NH3PbI3 (MAPbI3) film was prepared by a convective method, and its X-ray diffraction spectrum displays the tetragonal perovskite structure. GeI2 and GeBr2 powders dissolve poorly in a mixed dimethylformamide-dimethylsulfoxide (DMF-DMSO) solvent, but the introduction of 5 wt% 5-ammonium valeric acid iodide (5-AVAI) into the mixed DMF-DMSO solvent greatly promotes GeI2 and GeBr2 solubility. XRD spectra of the (5-AVAI)MAPbI3, MAGexPb1–xI3, and MAGexPb1–xBr2xI3–2x (x = 0.0625 and 0.125) films exhibit a tetragonal perovskite structure, but the film morphologies become rougher than that of the pristine MAPbI3 film. Discontinuous islands are formed on MAGexPb1–xI3 and MAGexPb1–xBr2xI3–2x (x = 0.125) films. X-ray photoemission spectroscopy (XPS) analysis detected the Ge element on all Ge-doped films. The best performance levels of the carbon-based hole transport layer-free MAGexPb1–xI3–x (x = 0.0625, η= 3.63%) and MAGexPb1–xBr2xI3–2x (x = 0.0625, η = 2.95%) perovskite solar cells are lower than that of the pristine MAPbI3–based perovskite solar cell (η = 5.28%). This is likely due to the increased surface roughness, pin-holes, isolated islands, and the decreased light absorbance of the Ge-doped films in comparison with the pristine MAPbI3 film.

CH3NH3PbI3 perovskite films were prepared via a hot-casting method using six different CH3NH3I, PbI2 and Pb(SCN)2 solutions. Surface morphology of perovskite films with low SCN− dopant levels (0.0625 M and 0.125 M Pb(SCN)2) showed smooth surfaces and large grain sizes. However, with the high SCN− dopant levels (0.1875 M and 0.25 M Pb(SCN)2), rough surfaces were produced with pinholes. The crystal of pure CH3NH3PbI3 (0 M Pb(SCN)2) film is a tetragonal perovskite structure. XRD spectra of all five Pb(SCN)2 added films show the present of CH3NH3PbI3 films and the additional peak at 12.66°. Rietveld refinement analysis reveals that the Pb(SCN)2 addition causes the second phase PbI2 formation along with the tetragonal MAPbI3 perovskite film rather than the CH3NH3Pb(SCN)xI3-x perovskite formation. The carbon-based hole-transport-layer (HTL)-free perovskite (from 0.0625 M Pb(SCN)2 dopant) solar cell is the optimal ratio in generating a promising cell efficiency, 6.34%, with a good efficiency retention of 79.43% after 30 days of testing in comparison to a pure CH3NH3PbI3 (0 M Pb(SCN)2 dopant) perovskite solar cell with an efficiency retention of only 26.92%. The great stability of the Pb(SCN)2 added perovskite solar cells is attributed to the PbI2 layer covered MAPbI3 grains blocking oxygen and/or water molecules from degrading MAPbI3 perovskite.

Epidermal growth factor receptor (EGFR) has been recognized as one of the attractive targets for anticancer drug development. Herein, a set of anilino-1,4-naphthoquinone derivatives (3-18) was synthesized and investigated for their anticancer and EGFR inhibitory potentials. Among all tested compounds, three derivatives (3, 8, and 10) were selected for studying EGFR inhibitory activity (in vitro and in silico) due to their most potent cytotoxic activities against six tested cancer cell lines (i.e., HuCCA-1, HepG2, A549, MOLT-3, MDA-MB-231, and T47D; IC50 values = 1.75-27.91 μM), high selectivity index (>20), and good predicted drug-like properties. The experimental results showed that these three promising compounds are potent EGFR inhibitors with nanomolar IC50 values (3.96-18.64 nM). Interestingly, the most potent compound 3 bearing 4-methyl substituent on the phenyl ring displayed 4-fold higher potency than the known EGFR inhibitor, erlotinib. Molecular docking, molecular dynamics simulation, and MM/GBSA-based free energy calculation revealed that van der Waals force played a major role in the accommodations of compound 3 within the ATP-binding pocket of EGFR. Additionally, the 4-CH3 moiety of the compound was noted to be a key chemical feature contributing to the highly potent EGFR inhibitory activity via its formations of alkyl interactions with A743, K745, M766, and L788 residues as well as additional interactions with M766 and T790.

Sulfur-containing compounds are considered as attractive pharmacophores for discovery of new drugs regarding their versatile properties to interact with various biological targets. Quantitative structure-activity relationship (QSAR) modeling is one of well-recognized in silico tools for successful drug discovery. In this work, a set of 38 sulfur-containing derivatives (Types I–VI) were evaluated for their in vitro anticancer activities against 6 cancer cell lines. In vitro findings indicated that compound 13 was the most potent cytotoxic agent toward HuCCA-1 cell line (IC50 = 14.47 μM). Compound 14 exhibited the most potent activities against 3 investigated cell lines (i.e., HepG2, A549, and MDA-MB-231: IC50 range = 1.50–16.67 μM). Compound 10 showed the best activity for MOLT-3 (IC50 = 1.20 μM) whereas compound 22 was noted for T47D (IC50 = 7.10 μM). Subsequently, six QSAR models were built using multiple linear regression (MLR) algorithm. All constructed QSAR models provided reliable predictive performance (training sets: Rtr range = 0.8301–0.9636 and RMSEtr = 0.0666–0.2680; leave-one-out cross validation sets: RCV range = 0.7628–0.9290 and RMSECV = 0.0926–0.3188). From QSAR modeling, chemical properties such as mass, polarizability, electronegativity, van der Waals volume, octanol-water partition coefficient, as well as frequency/presence of C–N, F–F, and N–N bonds in the molecule are essential key predictors for anticancer activities of the compounds. In summary, a series of promising fluoro-thiourea derivatives (10, 13, 14, 22) were suggested as potential molecules for future development as anticancer agents. Key structure-activity knowledge obtained from the QSAR modeling was suggested to be advantageous for suggesting the effective rational design of the related sulfur-containing anticancer compounds with improved bioactivities and properties.

Lead mixed-halide perovskites are promising absorption materials that are suitable for applications in tandem solar cells using existing silicon technology. Charge-carrier mobility is an important factor that affects the performance of tandem solar cells. However, a detailed understanding of the fundamental mechanisms of lead mixed-halide perovskites remains elusive. Here, we used LO (longitudinal optical) phonons and alloy scattering to the elucidate charge-carrier mobilities in the FA0.83Cs0.17Pb(I1-xBrx)3 hybrid perovskite system. It was found that these scattering mechanisms provided very good quantitative agreement with the experimental results, between 11-40 cm2 V-1 s-1. Our findings provide new insights into charge transport scattering in lead mixed-halide hybrid perovskites and pave the way toward design of novel semiconductor alloys for solar cell applications.

A library of 44 indole-sulfonamide derivatives (1-44) were investigated for their cytotoxic activities against four cancer cell lines (i.e., HuCCA-1, HepG2, A549, and MOLT-3) and antimalarial effect. Most of the studied indoles exhibit anticancer activity against the MOLT-3 cell line, whereas only hydroxyl-containing bisindoles displayed anticancer activities against the other tested cancer cells as well as antimalarial effect. The most promising anticancer compounds were noted to be CF3, Cl, and NO2 derivatives of hydroxyl-bearing bisindoles (30, 31, and 36), while the most promising antimalarial compound was an OCH3 derivative of non-hydroxyl-containing bisindole 11. Five quantitative structure-activity relationship (QSAR) models were successfully constructed, providing acceptable predictive performance (training set: R = 0.6186-0.9488, RMSE = 0.0938-0.2432; validation set: R = 0.4242-0.9252, RMSE = 0.1100-0.2785). QSAR modeling revealed that mass, charge, polarizability, van der Waals volume, and electronegativity are key properties governing activities of the compounds. QSAR models were further applied to guide the rational design of an additional set of 22 compounds (P1-P22) in which their activities were predicted. The prediction revealed a set of promising virtually constructed compounds (P1, P3, P9, P10, and P16) for further synthesis and development as anticancer and antimalarial agents. Molecular docking was also performed to reveal possible modes of bindings and interactions between the studied compounds and target proteins. Taken together, insightful structure-activity relationship information obtained herein would be beneficial for future screening, design, and structural optimization of the related compounds.

A comprehensive study of the transport properties of a prototypical CH3NH3PbI3 thin film is presented. The polaron-longitudinal optical (LO) phonon scattering mechanism, based on Low-Pines's polaron mobility, was studied to elucidate the charge-carrier mobility. We found that the calculated mobilities showed very good quantitative agreement with the experimental data measured in thin film samples using photoconductivity techniques. In THz mobility, the calculated results yielded room-temperature (RT) mobilities of ∼650 cm2 V-1 s-1 (single crystal) and ∼220 cm2 V-1 s-1 (disordered thin film) at a low quantum yield (φ) and 32 cm2 V-1 s-1 (high-quality thin film) at φ = 1. The dynamic disorder due to organic reorientation was included in the calculations. Its effect provided a power law mobility of μ ∝ Tm and satisfactorily supported temperature-dependent mobility over the temperature range of 80-370 K. In the orthorhombic and tetragonal phases, the charge-carrier mobilities with dynamic disorder were approximately 47% and 22% lower than those obtained from phases without dynamic disorder. The RT mobility was 26 cm2 V-1 s-1 at φ = 1. In the low-temperature orthorhombic phase, the structural phase transition was considered. The mobility followed a power law with m = -1.7. In the tetragonal and cubic phases, the mobility also followed a power law, but with m = -1.1, which is an intermediate range in optical phonon scattering. When combined with recent theoretical analysis, we also found three limitations of power law mobility with exponents between -0.46 and -1.1 for polaron-LO phonon scattering, -1.2 and -1.6 for bare carrier-LO phonon scattering, and -1.7 and -2.0 for carrier scattering off optical phonons and lattice fluctuations. This work not only provides a description of temperature-dependent mobility in CH3NH3PbI3 thin films, but also gives new insights into THz photoconductivity and the relationship between LO phonon scattering and power law mobility.

Temperature dependent electron mobility data from nonpolar CaZrO3/SrTiO3 heterostructures were analyzed and modeled considering various electron scattering mechanisms. We found that the total mobility based on Matthiessen's rule provided good quantitative agreement with experimental data over a wide temperature range (T = 2-295 K). Low-temperature mobility was limited by background impurities and interface roughness scatterings. A crossover between background impurity scattering and interfacial roughness scattering was observed with increasing carrier density. At temperatures of 10 < T < 150, electron-electron scattering was the main scattering mechanism, while at room temperature, electron-electron and polaron-LO phonon scatterings were dominant.