Article
Nanoscience & Nanotechnology
Guangren Na, Yawen Li, Xiaoyu Wang, Yuhao Fu, Lijun Zhang
Summary: Quantum confinement effect drastically alters the electronic and optical properties of optoelectronic materials. In this study, the controllable morphology evolution of InAs nanostructures was demonstrated by tuning the growth conditions. Tapered InAs nanostructures exhibit weaker quantum confinement effect and smaller bandgap compared to uniform nanomaterials, indicating the potential of morphology engineering for modulating the electronic and optoelectronic properties of nanomaterials.
Article
Chemistry, Multidisciplinary
Wenqi Hu, Mohammad A. Kher-Elden, Hexu Zhang, Peng Cheng, Lan Chen, Ignacio Piquero-Zulaica, Zakaria M. Abd El-Fattah, Johannes V. Barth, Kehui Wu, Yi-Qi Zhang
Summary: In this study, the tailoring of Shockley surface-state electrons using complex interfacial supramolecular tessellations was investigated. Experimental and modeling results showed the possibility of realizing novel two-dimensional electronic structures through quantum dot coupling, which could provide a complementary and versatile route for controlling surface electronic landscapes.
Article
Chemistry, Physical
Bing Xing, Ting Wang, Xiaobo Han, Kun Zhang, Benxia Li
Summary: This study reports a rational integration strategy of semiconductor quantum dots (QDs) with anatase TiO2 nanostructures to develop efficient photocatalysts. Bi2S3 QD/TiO2 photocatalyst was constructed by depositing Bi2S3 QDs on TiO2 nanostructures, which showed enhanced photoabsorption ability, photogenerated charge separation efficiency, and abundant active sites for photocatalysis. The photocatalyst exhibited high production rates of H-2 and benzaldehyde, as well as excellent stability in the long-term photocatalytic reaction. A trace amount of water in the reaction system promoted the photocatalytic redox-coupling reaction. The proposed photocatalytic mechanism followed the S-scheme heterojunction.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Nanoscience & Nanotechnology
Jiayu Cao, Jiahui He, Jin Ye, Kai Ge, Yue Zhang, Yongfang Yang
Summary: The incorporation of Ag into urchin-like Bi2S3 nanostructures improves their photothermal conversion efficiency and optical absorption capacity, leading to enhanced photocatalytic activity. The synergistic effects between photocatalysis and photothermal effects contribute to the significantly improved photocatalytic efficiency of Bi2S3/Ag nanostructures. This study provides insights into the design of high-efficient photocatalysts based on the photothermal effect.
ACS APPLIED NANO MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Alessandro Sala, Zhiyu Zou, Virginia Carnevali, Mirco Panighel, Francesca Genuzio, Tevfik O. Mentes, Andrea Locatelli, Cinzia Cepek, Maria Peressi, Giovanni Comelli, Cristina Africh
Summary: The study focuses on lateral quantum confinement to tune the electronic properties of graphene-based nanostructures, with a particular interest in edge topology. It reports the formation of ribbon-like graphene structures with zigzag edges on a Ni(100) substrate, showing 1D electronic states similar to zigzag nanoribbons. Despite being seamlessly incorporated in a matrix of strongly interacting graphene, these structures exhibit electronic properties resembling those of zigzag nanoribbons, as shown through experiments and simulations.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Zipporah Rini Benher, Sandra Gardonio, Mattia Fanetti, Paolo Moras, Asish K. Kundu, Chiara Bigi, Matjaz Valant
Summary: This study investigated the properties of the quasi-binary Bi2Se3-Bi2S3 system over a wide compositional range. It was found that S mainly incorporates into Bi2Se3 through the substitution of Se, leading to the formation of different types of crystals with varying S contents.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Yuan-Chang Liang, Yu-Hsun Chou, Bo-Yue Chen, Wei-Yang Sun
Summary: Porous Bi2O3-Bi2S3 composite sheets were synthesized through a combination of chemical bath deposition and hydrothermal reaction, and the Na2S precursor concentration was varied to investigate the impact on the structure and vulcanization degree of the composites. The use of suitable sulfide precursor concentration during the hydrothermal reaction enabled the control of the etching rate of the Bi2O3 template and the regrowth rate of Bi2S3 crystallites, resulting in the formation of porous Bi2O3-Bi2S3 sheets. The presence of Bi2S3 crystallites and the porous structure in the composites contributed to improved visible-light absorption and separation efficiency of photogenerated charge carriers, making them highly promising for photoactive device applications.
Article
Chemistry, Multidisciplinary
Kashinath T. Chavan, Sharat Chandra
Summary: In this study, we investigated the electronic structure, structural stability, optical properties, and the effect of surface passivation on CdTe nanostructures in 1D and 2D systems. Quantum confinement effect was observed when the thickness or diameter of the nanostructure became smaller than the excitonic Bohr radius of CdTe. All of the nanostructures showed improved structural stability with surface passivation, and both passivated and unpassivated nanostructures were suitable for optoelectronic applications. The 2D system in <110> orientation and the nanotube derived from the <111> monolayer were the most stable and showed the least enhancement in the energy bandgap upon passivation.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Multidisciplinary Sciences
Ovidiu Cojocaru, Ana-Maria Lepadatu, George Alexandru Nemnes, Toma Stoica, Magdalena Lidia Ciurea
Summary: A detailed study on the bandgap dependence of spherical Ge-rich GexSi1-x nanocrystals was conducted using atomistic density functional theory calculations. The results show a composition invariance of the bandgap diameter dependence, with the bandgap of NCs being well described by a power function for a certain diameter range. H-passivation of the NC surface helps accurately determine the NC bandgap by excluding surface states near the band edges.
SCIENTIFIC REPORTS
(2021)
Article
Physics, Condensed Matter
Tilak Das, Giovanni Di Liberto, Gianfranco Pacchioni
Summary: We investigated the impact of quantum confinement on the band gap of chalcogenides 2D nanostructures using density functional theory. The results showed that the convergence of the band gap with slab thickness is slow in some cases, and significant deviations from the bulk value are present even with few nm-thick sheets. The simulations were compared with experimental data and found to be quantitatively consistent. These findings are important for reliably describing quantum confinement effects in systems where experimental data are not available.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Alhun Aydin, Jonas Fransson, Altug Sisman
Summary: Investigated the thermodynamic properties of degenerate electrons confined in core-shell nanowires consisting of an insulating core and a GaAs semiconducting shell. Discovered a new type of quantum oscillations in the chemical potential, internal energy, entropy, and specific heat of confined electrons due to shape dependence.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Analytical
Peng Qu, Cheng-Jie Li, Jin Hu, Ge Gao, Peng Lin, Wei-Wei Zhao
Summary: Organicphotoelectrochemical transistor (OPECT) biosensing is a promising approach for biomolecular sensing. This work demonstrates the direct enzymatic biocatalytic precipitation (BCP) modulation on a flower-like Bi(2)S(3) photosensitive gate, achieving high-efficiency OPECT operation with high transconductance (g (m)). The developed OPECT aptasensor shows good analysis performance for prostate-specific antigen (PSA).
ANALYTICAL CHEMISTRY
(2023)
Article
Engineering, Electrical & Electronic
J. D. Salazar-Santa, D. Fonnegra-Garcia, J. H. Marin
Summary: This study systematically investigates the energy structure and entropy of a single electron and an off-axis donor impurity in a non-uniform height quantum ribbon, considering the joint action of an in-plane static electric field and threading magnetic field. The results demonstrate that the energy structure is influenced by the competition between external probes, electron-donor Coulomb interaction, and geometrical quantum wells.
OPTICAL AND QUANTUM ELECTRONICS
(2021)
Article
Optics
Asmahan Al-Sheikhi, Nouf A. A. Al-Abedi
Summary: A new family of Cd1-xSrxSe semiconductor quantum dots was synthesized using ions exchange method. The optical properties of Cd1-xSrxSe were significantly altered by Sr-dopant, leading to enhancement of luminescent emission spectra intensity, narrowing of bandwidth, and a significant increase in quantum yield. These developments pave the way for potential applications in lasing and multicolor light emitting diodes.
Article
Multidisciplinary Sciences
Deniz Yazicioglu, Sebastian Gutsch, Margit Zacharias
Summary: The effect of an externally applied electric field on exciton splitting and carrier transport in Si nanocrystals embedded in SiO2 superlattices was investigated. The role of surface defects in enhancing this effect was analyzed. The findings provide insights for the design and application of photon detection and tandem solar cells.
SCIENTIFIC REPORTS
(2022)
Article
Materials Science, Multidisciplinary
Jonathan Phelipot, Nicolas Ledos, Thomas Dombray, Matthew P. Duffy, Mathieu Denis, Ting Wang, Yahia Didane, Meriem Gaceur, Qinye Bao, Xianjie Liu, Mats Fahlman, Pietro Delugas, Alessandro Mattoni, Denis Tondelier, Bernard Geffroy, Pierre-Antoine Bouit, Olivier Margeat, Joerg Ackermann, Muriel Hissler
Summary: Fluorescent nanohybrids based on pi-extended hydroxyoxophosphole ligands grafted onto ZnO nanoparticles are designed and studied for potential use in OLEDs as solution-processed emissive layers. The restriction of intramolecular motions of the organic fluorophore leads to highly emissive materials due to aggregation induced emission effect. Theoretical calculations and XPS analyses were conducted to analyze the interactions between organic and inorganic components.
ADVANCED MATERIALS TECHNOLOGIES
(2022)
Article
Multidisciplinary Sciences
Silvia Gervasoni, Giuliano Malloci, Andrea Bosin, Attilio V. Vargiu, Helen Zgurskaya, Paolo Ruggerone
Summary: Antibiotic resistance poses a major threat to public health, and the development of chemo-informatic tools for designing antibacterial libraries is urgently needed. AB-DB is an open database that provides comprehensive information on antimicrobial compounds, including force-field parameters, molecular dynamics trajectories, quantum-mechanical properties, and curated physico-chemical descriptors. These reliable and non-trivial properties facilitate data mining and statistical analysis in the discovery of new antimicrobials.
Article
Energy & Fuels
Claudia Caddeo, Jorg Ackermann, Alessandro Mattoni
Summary: This article provides an overview of the theoretical/computational methods used to study the thermodynamic stability of polymer blends for photovoltaics. It discusses the fundamental concepts of thermodynamic blend stability and solubility, as well as experimental approaches and modeling strategies.
Article
Chemistry, Physical
Ashutosh Giri, Sandip Thakur, Alessandro Mattoni
Summary: We demonstrate a new regime of heat conduction in hybrid metal halide perovskites, where the thermal conductivity increases with temperature due to the rotational and librational motion of the organic cations. This finding is relevant for optimizing the thermal stability and working conditions of hybrid perovskites in optoelectronic, thermoelectric, and phononic devices.
CHEMISTRY OF MATERIALS
(2022)
Article
Biology
Julia Vergalli, Hugo Chauvet, Francesco Oliva, Jelena Pajovic, Giuliano Malloci, Attilio Vittorio Vargiu, Matthieu Refregiers, Paolo Ruggerone, Jean-Marie Pages
Summary: This study combines experimental and computational approaches to reveal the interaction and molecular mechanism between quinolone antibiotics and bacterial multidrug efflux pumps. The findings are important for optimizing antibiotics and can be extended to the study of other efflux pumps.
COMMUNICATIONS BIOLOGY
(2022)
Article
Physics, Applied
A. Filippetti, P. Wadhwa, C. Caddeo, A. Mattoni
Summary: Hybrid lead halide perovskites have potential applications in magneto-electronic and magneto-optic devices due to their strong spin-orbit coupling and structural flexibility.
APPLIED PHYSICS LETTERS
(2022)
Article
Astronomy & Astrophysics
Ugo Jacovella, Alexandre Giuliani, Christopher S. Hansen, Adam J. Trevitt, Laurent Nahon, Giuliano Malloci, Giacomo Mulas
Summary: The fate of medium-size CN-PAH radical cations and their protonated analogs after VUV photoexcitation were investigated. It was found that the photoionization yield of CN-PAHs is greater for radical cations than for protonated analogs.
ASTRONOMY & ASTROPHYSICS
(2023)
Article
Microbiology
Mohd Athar, Silvia Gervasoni, Andrea Catte, Andrea Basciu, Giuliano Malloci, Paolo Ruggerone, Attilio Vittorio Vargiu
Summary: Bacterial resistance to antibiotics is a major concern, especially with multi-drug resistant (MDR) bacteria that are resistant to most drugs. Efflux pumps in Gram-negative bacteria play a crucial role in MDR and virulence, and understanding their interactions with antibiotics is key for designing better therapeutics. In silico studies on these pumps have flourished in recent decades, complementing experimental research and contributing to the fight against MDR bacteria.
Article
Chemistry, Multidisciplinary
Igor Bodrenko, Alessandra Satta, Claudia Caddeo, Giacomo Cozzolino, Stefan Milenkovic, Matteo Ceccarelli, Alessandro Mattoni
Summary: The possibility of using fullerenes as containers for toxic beryllium atoms is explored through a multi-scale approach combining first-principles calculations and molecular dynamics simulations. It is concluded that Be endohedral complexes can be obtained by implanting Be atoms at energies >2.3 eV, suggesting the potential use of laser implantation technologies. Optical absorption can be used as a non-destructive technique to distinguish stable endohedral complexes from metastable exohedral ones. The results also indicate the long-term thermodynamic stability and confinement ability of Be-endohedral complexes in both vacuum and aqueous solution, highlighting their potential applications in nanotechnology and nanomedicine.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Medicinal
Silvia Gervasoni, Isilay Ozturk, Camilla Guccione, Andrea Bosin, Paolo Ruggerone, Giuliano Malloci
Summary: In this study, the molecular interactions between radiopharmaceuticals and SSTR2 were carefully analyzed, and the binding modes and interaction patterns of six compounds were identified. This study provides valuable insights for the design of new ligands targeting SSTR2.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Materials Science, Multidisciplinary
Mariagrazia Fortino, Alessandro Mattoni, Adriana Pietropaolo
Summary: Hybrid organic-inorganic perovskites are excellent materials for solar cell applications due to their tunability and ease of synthesis. Chiral hybrid perovskites are attracting interest for their potential applications in optoelectronics and spintronics, but how chiral bias is generated is still unclear.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Physical
Silvia Gervasoni, Giuliano Malloci, Andrea Bosin, Attilio V. Vargiu, Helen Zgurskaya, Paolo Ruggerone
Summary: This study systematically investigated the interaction between 36 quinolone antibiotics and MexB, revealing their binding preferences and interaction mechanisms. The results showed that MexB substrates exhibit different binding modes within the large deep binding pocket, with small changes in molecular structure leading to significant differences in MexB-quinolone interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Neha Arora, Alessandro Greco, Simone Meloni, Alexander Hinderhofer, Alessandro Mattoni, Ursula Rothlisberger, Jan Hagenlocher, Claudia Caddeo, Shaik M. Zakeeruddin, Frank Schreiber, Michael Graetzel, Richard H. Friend, M. Ibrahim Dar
Summary: Investigating metal halide to perovskite phase conversion via in-situ x-ray scattering reveals the links between reaction kinetics, structure, and composition, which is crucial for the advancement of perovskite devices.
COMMUNICATIONS MATERIALS
(2022)
Article
Chemistry, Physical
A. Filippetti, S. Kahmann, C. Caddeo, A. Mattoni, M. Saba, A. Bosin, M. A. Loi
Summary: Hybrid tin-iodide perovskites are studied as a lead-free replacement for lead-iodide perovskites, and theoretical analysis reveals that they exhibit comparable or even superior photoconversion efficiency when compared to lead perovskites, especially in thick-layer limit. This is attributed to the smaller absorption cross section and smaller band gap of tin-based materials, which are very close to the ideal Shockley-Queisser limit. The rate of photoluminescence emission is found to be extremely sensitive to the absorption spectral weight at the band extrema, with different B-factors observed for different tin-based perovskites. Additionally, the impact of Urbach energy and hole doping on the properties of these materials is described in detail.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
Article
Chemistry, Physical
Alessandra Geddo Lehmann, Francesco Congiu, Daniela Marongiu, Andrea Mura, Alessio Filippetti, Alessandro Mattoni, Michele Saba, Guido Pegna, Valerio Sarritzu, Francesco Quochi, Giovanni Bongiovanni
Summary: The study investigates the possible presence of electric polarization in tetragonal and orthorhombic hybrid lead halides through a combined experimental and theoretical approach. It is found that while T-MAPB does not sustain spontaneous polarization, O-MAPB can exhibit large and long-lasting polarization under an external electric field. Molecular dynamics simulations suggest that ferroelastic domain boundaries play a favorable role in stabilizing the electret by trapping charges and segregating ionic point defects. The lack of ferroelectric behavior at lower temperatures is explained by the tight competition among metastable states with randomly oriented polarization.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
