A review of interface engineering characteristics for high performance perovskite solar cells

Deleted Journal, Journal Year: 2024, Volume and Issue: 2, P. 100005 - 100005

Published: April 25, 2024

Language: Английский

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DFT calculation for organic semiconductor-based gas sensors: Sensing mechanism, dynamic response and sensing materials

Chinese Chemical Letters, Journal Year: 2025, Volume and Issue: unknown, P. 110906 - 110906

Published: Jan. 1, 2025

Language: Английский

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Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100291 - 100291

Published: Aug. 27, 2023

The concerning toxicity associated with Hydroxyurea (HU), an anticancer drug used in cancer treatment, has spurred significant attention within the research community over years. To address this adverse effect, there is a critical need for smart and targeted delivery system (Nano carrier) that can effectively deliver to tumor site while minimizing side effects patient. In study, we employed density functional theory computations at (DFT)/ωB97XD/6-311++G (d, p) level of evaluate adsorption properties functionalized boron-doped graphene (BGP) surfaces, namely COOH@BGP, NH2@BGP, OH@BGP, HU drug. electronic analysis revealed COOH@BGP/HXU (M2) exhibited most favorable reactivity energy gap value 5.3756eV, making it reactive surface compared other complexes investigated. Moreover, comprehensive natural bond orbital was conducted investigate hyper-conjugative effects, hybridization, charge transfer, H-bonding interactions systems studied. results confirmed following trend: HXU-COOH@BGP > HXU-OH@BGP (K2) HXU-NH2@BGP (Q2). Additionally, topological (QTAIM) Non-covalent interaction (NCI) were performed ascertain forces play. strongly support electrostatic force M2 complex, suggesting presence hydrogen facilitate doped surface's ability bind HXU enhance smooth investigated Furthermore, studies negative values, indicating adsorption. Among all analyzed complexes, nanocarrier demonstrated suitable characteristics These findings hold promise development efficient could potentially mitigate treatment outcomes."

Language: Английский

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A multifaceted approach to explore the formation of EM of paracetamol with improved solubility and its composite with graphene oxide

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: 425, P. 127220 - 127220

Published: Feb. 22, 2025

Language: Английский

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The computational density functional theory (DFT) investigating the CO gas adsorption on magnesium porphyrin nanorings (Mg4@PNR4)

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: 137, P. 108996 - 108996

Published: Feb. 28, 2025

Language: Английский

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Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug

Heliyon, Journal Year: 2023, Volume and Issue: 9(10), P. e20682 - e20682

Published: Oct. 1, 2023

In recent years, scientists have been actively exploring and expanding biosensor technologies materials to meet the growing societal demands in healthcare other fields. This study aims revolutionize biosensors by using density functional theory (DFT) at cutting-edge B3LYP-GD3BJ/def2tzsvp level investigate sensing capabilities of (Cu, Ni, Zn) doped on Aluminum nitride (Al12N12) nanostructures. Specifically, we focus their potential detect, analyze, sense drug flutamide (FLU) efficiently. Through advanced computational techniques, explore molecular interactions pave way for highly effective versatile biosensors. The adsorption energy values −38.76 kcal/mol, −39.39 −39.37 kcal/mol FLU@Cu–Al12N12, FLU@Ni–Al12N12, FLU@Zn–Al12N12, respectively, indicate that FLU chemically adsorbs studied reactivity conductivity system follow a decreasing pattern: FLU@Cu–Al12N12 > FLU@Ni–Al12N12 with band gap 0.267 eV, 2.197 2.932 respectively. These results suggest preferably Al12N12@Cu surface. Natural bond orbital analysis reveals significant transitions system. Quantum atom molecule (QTAIM) Non-covalent interaction (NCI) confirm nature strength interactions. Overall, our findings surfaces show promise as electronic detection real-world applications. We encourage experimental researchers use (Al12N12), particularly Al12N12@Cu,

Language: Английский

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Phosphorus encapsulated gallium nitride and aluminum nitride nanotubes as nonenzymatic sensors for fructose, glucose, and xylose sugars as biomarkers for diabetes-mellitus: Outlook from computational study

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100348 - 100348

Published: Oct. 28, 2023

Excessive sugar consumption has been correlated with various adverse health outcomes, encompassing both short-term and long-term implications for human well-being. Traditional approaches detection, such as chromatography, spectroscopy, enzymatic assays, necessitate significant time, specialized equipment, expertise. In this study, we explore the potential of phosphorus-doped Gallium nitride (P@GaNNT) aluminum (P@AlNNT) nanotubes novel means to detect three distinct sugars: fructose (F), glucose (G), xylose (X). To investigate their capabilities, employ density functional theory (DFT) computations at B3LYP-D3(BJ)/def2-SVP methodology. The molecular orbital analysis complexes provided evidence reduced energy gap (Eg) values compared surfaces in pristine states. X_P@AINNT interaction was most stable complex, an value 4.408eV while G_P@AINNT reactive Eg 0.545eV. When these were evaluated a solvent (water), stability found be higher than reactivity, evidenced by increased each complex. Results from topological studies (QTAIM NCI) showed presence covalent, electrostatic, weak van der Waals interactions among atoms systems. adsorption energies F_P@AlNNT F P@GaNNT indicated that chemisorbed onto P@AlNNT P@GaNNT, -1.442eV -1.469eV, respectively. On other hand, physiosorbed on P@AlNNT, based positive results adsorption. This study demonstrated valuable tools detection.

Language: Английский

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Nano-enhanced Drug Delivery of Dacarbazine using Heteroatoms (B, N, P, S) doped Ag-Functionalized Silicene Nanomaterials: Insight from Density Functional Theory

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100297 - 100297

Published: Sept. 5, 2023

Cancer remains a major global health concern, necessitating the development of novel and more effective treatment strategies. This research focused on exploring potential silicene as nano-drug delivery platform. Silicene, two-dimensional honeycomb structure, has garnered attention an alternative to graphene, germanenes, stanenes due its comparative advantages in interfacing with micro or nano electronic devices. In this study, we investigated co-doping Ag-doped B, N, P, S evaluate their adsorbents for delivering dacarbazine (DCB). Density functional theory (DFT) calculations at ωB97XD/def2SVP level were utilized analyze sensitivity, conductivity, stability, reactivity. The geometry optimization results revealed that introduction co-dopants significantly reduced Ag52—Si30 bond Ag-functionalized surface from 2.589 Å range 2.241–2.074 Å. Likewise, similar post-co-doping magnitude reduction effect was observed energy gaps, interactions ranging 3.1186—3.7325 eV. Regarding adsorption characteristics, Ead values indicated physisorption P-co-doped chemisorption S-co-doped system, 28.399, 147.445, 235.100, -141.345 kcal/mol, respectively. After incorporating basis set superposition error (BSSE) correction calculated energies, adjusted obtained follows: dcb_B@AgSi, dcb_P@AgSi, dcb_N@AgSi exhibited 28.400, 135.103, 147.446 Meanwhile, dcb_S@AgSi displayed -142.344 kcal/mol. Furthermore, analyzing using QTAIM NCI presence non-covalent interactions, well partial covalent interactions. study sheds light promising therapeutic co-doped systems efficient agents insights gained could pave way advanced drug enhanced sensitivity stability.

Language: Английский

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Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100352 - 100352

Published: Oct. 26, 2023

Co(II), Cu(II), and Ni(II) quinolyl Schiff base complexes of (E)-1-(quinolin-2-yl)-N-(quinolin-8yl)methan- imine (E)-2-((quinolin-8-ylimino)methyl)quinolin-8-ol that were designed here, have been the focus theoretical simulations based on density functional theory at ɷB97XD/def2svp level computation to examine their potential act effectively as phosgene gas adsorbent materials. According our findings for electronic properties, surfaces' energy gaps significantly increased during complexation with molecules. It was discovered improved in conductivity stability adsorption Ni_Str01_Cl became more conductive. The variation HOMO LUMO energies graphically depicted State (DOS) plots. For all complexes, significant intramolecular interactions between filled unfilled orbitals observed. Co_Str02 also exhibited maximum perturbation energies, which shows it is stable investigated adsorption. active sites realized from MESP map are clear evidence capacity studied Topology analysis suggests both covalent nature noncovalent interaction. Furthermore, non-covalent interaction demonstrated weak bonded vdW type metal molecule. This good COCl2 molecule adsorbing complexes. From calculation, Ni-Str01_Cl observed negative -6.531 eV a short distance strong chemisorption whereas positive found other Hence, Ni_Str01 considered better compared surfaces. groundwork using bases detect molecules laid by current research.

Language: Английский

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Adsorption, excitation analysis, and the mechanism of tetracycline photodegradation by Ca12O12-PEDOT, Mg12O12-PEDOT, and Zn12O12-PEDOT hybrid materials: Perspective from first-principles study

Materials Chemistry and Physics, Journal Year: 2023, Volume and Issue: 312, P. 128632 - 128632

Published: Oct. 30, 2023

Language: Английский

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