Article
Multidisciplinary Sciences
Di Wei, Feiyao Yang, Zhuoheng Jiang, Zhonglin Wang
Summary: Iontronics explores the interactions between electrons and ions, which are crucial in various scientific fields. Osmotic power source, as a representative example, converts ion gradients into electrical energy. However, traditional osmotic power sources have limitations such as low power output, sensitivity to humidity, and inability to operate under freezing conditions. In this study, researchers developed an ultrathin osmotic power source using 2D nanofluidic graphene oxide material, which achieved high voltage, energy density, and power density values. By combining it with a triboelectric nanogenerator, a self-charged conformable triboiontronic device was created. Furthermore, the use of 3D aerogel enhanced the power density and allowed the device to operate under extreme conditions. This research demonstrates the potential of graphene oxide-based osmotic power sources in overcoming limitations and powering future electronic devices.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Xiaojian Wen, Xue-Ting Fan, Xiangfeng Jin, Jun Cheng
Summary: This study investigates the effects of water on the band gaps and band edge positions of two-dimensional materials through density functional theory based molecular dynamics simulations. It is found that the interaction with water leads to a decrease in the band gap, which can be attributed to a combination of structural and electronic effects. Overlaps between the electron densities of solid surfaces and liquid water molecules significantly alter the band gap. The orientation of water molecules at the interfaces determines the shifts in the band edges. Additionally, the results highlight the importance of water dipoles, which are related to surface structures and cannot be ignored. These findings underscore the significance of water effects on electronic structures and provide insights for the screening of low-cost and high-efficiency 2D material photocatalysts.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Guogang Liu, Tong Chen, Xiaohui Li, Zhonghui Xu, Xianbo Xiao
Summary: This paper proposes several conceptual nanodevices based on the BPN monolayer and reveals their electronic transport properties. The study finds that the BPN monolayer has potential applications in electronic transport, gas sensors, and Schottky junction devices.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Wenya Zhai, Lanwei Li, Mengmeng Zhao, Qiuyuan Hu, Jingyu Li, Gui Yang, Yuli Yan, Chi Zhang, Peng-Fei Liu
Summary: In this study, the lattice dynamical and thermal transport mechanism of a new energetically stable 2D Ga2O3(100) was investigated using density functional theory, and it was found to have an extremely low thermal conductivity. This finding is of great significance for the field of thermal management as it provides replaceable materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jose D. Gouveia, Gerard Novell-Leruth, Francesc Vin, Francesc Illas, Jose R. B. Gomes
Summary: MXenes, a newly discovered class of two-dimensional materials, show promising potential for biomedical and electronic applications. First-principles calculations on the titanium carbide MXene surface reveal physisorption as the dominant mechanism for nucleobases, with molecules sitting parallel to the surface at a distance of about 2.5A. The moderate adsorption energies and van der Waals interactions suggest the Ti2CO2 MXene's suitability as a nucleobase sensor.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
K. H. M. Chen, K. Y. Lin, S. W. Lien, S. W. Huang, C. K. Cheng, H. Y. Lin, C-H Hsu, T-R Chang, C-M Cheng, M. Hong, J. Kwo
Summary: Topological material α-Sn exhibits rich topological phases and its band structure is influenced by strain and confinement effects. Researchers found that the gapped surface states of α-Sn transformed into linearly dispersive TSS at a critical thickness of 6 bilayers (BL), indicating a phase transition from trivial to nontrivial. Additional Rashba-like surface states (RSS) were identified in films thicker than 30 BL, serving as preformed TSS in another strain-induced topological phase transition. In thick films of 370 BL, α-Sn displayed a Dirac semimetal phase with Dirac nodes located along Gamma-Z. This thickness-dependent band structure study deepens the understanding of topological phase transitions and the evolution of Dirac states, and the coexistence of TSS and RSS in α-Sn may significantly enhance its potential for spintronic applications.
Review
Chemistry, Multidisciplinary
Miharu Eguchi, Asep Sugih Nugraha, Alan E. Rowan, Joe Shapter, Yusuke Yamauchi
Summary: This article explores adsorchromism, which refers to color changes induced by alterations in the electronic states of dye molecules due to surface adsorption. Understanding the relationship between molecular electronic states and surface adsorption can lead to the realization of desired functions through simple adsorption processes, potentially enabling applications such as efficient solar energy harvesting systems and biological/chemical sensors for visualizing environmental changes.
Article
Chemistry, Physical
Vikram, Bhawna Sahni, Ankit Jain, Aftab Alam
Summary: KMgBi is a system with unconventional electronic transport properties, exhibiting high thermoelectric performance and low lattice thermal conductivity. It demonstrates interesting quasi-2D features, and its thermoelectric performance is further enhanced through alloy engineering.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Surjit Bhai, Bishwajit Ganguly
Summary: In this study, the adsorption of DNA nucleobases on silicene surface was investigated. The binding affinity of the nucleobases followed the order of C > G > T > A. The spectral analysis showed that the variations in infrared and Raman vibrational frequencies can be utilized for monitoring and detecting nucleic acid biomarkers adsorbed on the 2D silicene surface.
STRUCTURAL CHEMISTRY
(2023)
Article
Physics, Multidisciplinary
Xiao-Ping Wei, Jing Shen, Lan-Lan Du, Wen-Li Chang, Xiao-Ma Tao
Summary: The quantum confinement effect in 2D materials reduces spatial freedom and weakens the correlation between thermoelectric factors, requiring adjustments to optimize performance. Pt2CO2, a new non-magnetic semiconductor, shows stability and excellent thermal and electrical properties, with potential applications as a thermoelectric material.
Article
Chemistry, Physical
Qing-Yu Xie, Peng-Fei Liu, Jiang-Jiang Ma, Fang-Guang Kuang, Kai-Wang Zhang, Bao-Tian Wang
Summary: Monolayer SnI2 exhibits promising lattice thermal conductivity and electronic transport performance, contributing to its ultrahigh figure of merits and unique conductive properties as a potential thermoelectric material.
Article
Nanoscience & Nanotechnology
Gui-Gui Li, Wei-Xiao Ji, Chang-Wen Zhang, Ping Li, Pei-Ji Wang
Summary: The anisotropic Dirac cone in CuP monolayer shows unique quantum properties and good mechanical and thermal stability, with Fermi velocity comparable to that of graphene. The results provide an ideal basis for designing directional electron transport devices in spintronics.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Review
Chemistry, Physical
Hariprasad Vadakke Neelamana, Sreelakshmi Madhavanunni Rekha, Sarpangala Venkataprasad Bhat
Summary: MXene is a family of two-dimensional layered materials composed of transitional metal carbides, nitrides, or carbonitrides. Among them, Ti3C2Tx MXene has been extensively studied for its exceptional properties and potential applications in optoelectronics. It can be fabricated and processed in various cost-effective ways and exhibits excellent optical transparency and metallic conductivity, making it suitable for a wide range of optoelectronic applications.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
G. R. Berdiyorov, B. Mortazavi, H. Hamoudi
Summary: The study found that recently synthesized single layer BeN4 and dynamically stable MgN4, both new types of 2D Dirac materials, exhibit strongly anisotropic electronic transport. The current along the armchair direction is significantly larger than in the zig-zag direction, and replacing metal atoms in the materials can increase the conductivity.
Article
Chemistry, Physical
S. Mukim, C. Lewenkopf, M. S. Ferreira
Summary: This study demonstrates how to extract spatial distribution information of impurities on the surface of graphene using conductance readings, and how an inversion technique resembling a Sudoku puzzle can be applied to determine the composition of different regions in the material.
Article
Electrochemistry
Ayaz Hassan, Lucyano J. A. Macedo, Isabela A. Mattioli, Rafael J. G. Rubira, Carlos J. L. Constantino, Rodrigo G. Amorim, Filipe C. D. A. Lima, Frank N. Crespilho
Summary: The study introduces a three-component vertically designed monolayer graphene device that exhibits higher chemical reactivity and sensitivity in biochemical sensing. Gold layer transferring electronic density to graphene surface effectively enhances the charge transfer rate with ferrocene. The technology demonstrates high sensitivity and low detection limit in DNA hybridization detection.
ELECTROCHIMICA ACTA
(2021)
Article
Physics, Condensed Matter
Tadeu Luiz Gomes Cabral, Lucas Thiago Siqueira de Miranda, Debora Carvalho de Melo Rodrigues, Fabio A. L. de Souza, Wanderla L. Scopel, Rodrigo G. Amorim
Summary: The electronic transport anisotropy of different C-doped borophene polymorphs (beta (12) and chi (3)) was investigated. It was found that C replacement of B atoms is more favorable for the chi (3) phase, and both phases of C-doped borophene exhibit a directional character in the electronic band structure. Experimental results confirmed the directional character of the bonds and revealed a larger anisotropy amplification in the beta (12) phase compared to the chi (3) phase. This suggests that C-doped borophene has potential as highly sensitive and selective gas sensors.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Nanoscience & Nanotechnology
Hugo A. de Souza Freitas, Antonio M. J. Chaves Neto, Francisco Ferreira de Sousa, Rodrigo G. Amorim, Rodrigo Gester, Stanislav R. Stoyanov, Alexandre Reily Rocha, T. Andrade-Filho
Summary: Bioinspired peptide nanotubes are a new category of organic semiconductors with important roles in controlling and tuning electronic properties. The amount of water in the PTNT walls significantly changes the distance between building blocks and modifies the bandgap nature. Effective control of the structure and properties of PTNTs can have potential applications in bioelectronics and medical devices.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Chemistry, Physical
Jariyanee Prasongkit, Sirichok Jungthawan, Rodrigo G. Amorim, Ralph H. Scheicher
Summary: Nanopore-based DNA sequencing platforms using graphene membranes have been limited by its hydrophobic nature causing clogging. In this study, we demonstrate that a Ti2C-based MXene nanopore functionalized by hydroxyl groups (-OH) can overcome this limitation and allows for rapid and reliable DNA sequencing with single-base resolution.
Article
Materials Science, Multidisciplinary
Maciej Kaplan, Johan Bylin, Paulius Malinovskis, Ralph H. Scheicher, Gunnar K. Palsson
Summary: The relationship between driving force and crystallization temperature in metallic glasses was investigated using temperature dependent Gibbs free energy calculations and the stochastic quenching method. The study revealed that hydrogen, as an alloying element, can increase the thermal stability of metallic glasses.
Article
Chemistry, Multidisciplinary
H. Vovusha, R. G. Amorim, H. Bae, S. Lee, T. Hussain, H. Lee
Summary: By using density functional theory calculations, the sensing of sulfur containing gases (H2S and SO2) on double transition metal carbide MXenes was investigated. The adsorption of H2S and SO2 on M2TiC2Tx (M = Mo, Cr; Tx = O, S, OH) mono-layers was found to be strong. H2S exhibited stronger adsorption on oxygen-terminated (Mo2TiC2O2, Cr2TiC2O2) monolayers, while SO2 had stronger adsorption on sulfur-terminated (Mo2TiC2S2, Cr2TiC2S2) monolayers. The sensitivities of H2S and SO2 on the Mo2TiC2S2 monolayer were found to be 16.3% and 10.3% respectively, indicating promising sensing characteristics.
MATERIALS TODAY CHEMISTRY
(2023)
Article
Chemistry, Physical
Debora C. M. Rodrigues, Rodrigo G. Amorim, A. Latge, Pedro Venezuela
Summary: The concern for air quality and safety has led to the need for new gas sensors. Graphyne, which has similar electronic and mechanical properties as graphene, allows for single-atom dispersion into acetylenic pores. This study investigates the detection ability of transition metal-doped graphyne towards different gas molecules and suggests that TM functionalization of graphynes is a promising strategy for engineering the sensitivity and selectivity of gas nanosensors.
Article
Chemistry, Physical
Wallace P. Morais, Guilherme J. Inacio, Rodrigo G. Amorim, Wendel S. Paz, Fernando N. N. Pansini, Fabio A. L. de Souza
Summary: This study investigates the extended line defects (ELDs) in haxagonal SiC and their effects on its properties. The results show that the CC-ELD structure is the most stable and the presence of ELDs introduces mid-gap states. Additionally, the ELD region displays enhanced reactivity towards hydrogen adsorption. This research provides valuable insights into the structural, electronic, and reactivity properties of ELDs in hexagonal SiC monolayers.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Johan Bylin, Paulius Malinovskis, Anton Devishvili, Ralph H. Scheicher, Gunnar K. Palsson
Summary: In this study, the volume changes, force dipole tensor components, and elastic hydrogen-hydrogen interaction in a metallic glass were investigated both experimentally and theoretically. The results show that hydrogen-induced volume changes in the metallic glass can exceed 14%, and the out-of-plane component of the dipole tensor is similar to that found in crystalline materials. The calculations also indicate that the trace of the dipole tensor varies with hydrogen concentration, affecting the elastic hydrogen-hydrogen interaction energy.
Article
Chemistry, Physical
Ernane de Freitas Martins, Ralph Hendrik Scheicher, Alexandre Reily Rocha, Gustavo Troiano Feliciano
Summary: This study assesses the impact of polarization effects on the electronic transport properties of solvated graphene. The results show that polarization effects cause changes in the structure of interfacial water molecules and lead to increased scattering with graphene. However, changes in conductance due to polarization or salt concentration are found to be small.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Pedro Elias Priori Spalenza, Fabio Arthur Leao de Souza, Rodrigo G. Amorim, Wanderla Luis Scopel
Summary: Through the combination of density functional theory and non-equilibrium Green's function, we investigated the potential use of B-doped carbon phosphide monolayer as a gas sensor capable of detecting and distinguishing gas molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Lucas Prett Campagna, Marcos Verissimo-Alves, Debora C. M. Rodrigues, Marcelo F. C. Albuquerque Filho, Pedro Venezuela, Wanderla L. Scopel, Rodrigo G. Amorim
Summary: Thermoelectric materials have the ability to convert heat into electricity, and two-dimensional materials are potential candidates for thermoelectric applications. This study investigates the performance of Germanene, blue Phosphorene, and GeP3 as thermoelectric materials using Density Functional Theory and Boltzmann Transport Equation calculations.
MATERIALS ADVANCES
(2022)
Article
Nanoscience & Nanotechnology
Sebastian Cardoch, Nicusor Timneanu, Carl Caleman, Ralph H. Scheicher
Summary: Nanopores are effective tools for label-free identification and high throughput sequencing of DNA and proteins. In this study, computational methods were used to evaluate the sensing of two similar miniproteins using a silicon nitride nanopore, showing promising results for successful identification.
ACS NANOSCIENCE AU
(2021)
Article
Chemistry, Physical
Divyani Gupta, Sudip Chakraborty, Rodrigo G. Amorim, Rajeev Ahuja, Tharamani C. Nagaiah
Summary: In this study, nitrogen-doped carbon nanotubes (NCNTs) were synthesized by treating HNO3-oxidized carbon nanotubes (CNTs) and decorating them with PtRu nanoparticles. The electrocatalytic activity for methanol oxidation was studied using electrochemical techniques and SECM, while TEM revealed the morphology and size distribution of PtRu particles on NCNTs. XPS was used to identify nitrogen functional groups and their role in catalysis, and SECM was employed to evaluate intermediates during methanol oxidation.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
Article
Chemistry, Multidisciplinary
Kuan Wang, Qing Hu, Bin Gao, Qi Lin, Fu-Wei Zhuge, Da-You Zhang, Lun Wang, Yu-Hui He, Ralph H. Scheicher, Hao Tong, Xiang-Shui Miao
Summary: This study utilizes a novel CuS/GeSe conductive-bridge threshold switching memristor to fabricate electronic stochastic neurons, which enables Bayesian inference and improves accuracy in tumor diagnosis tasks compared to conventional artificial neural networks. Stochastic neurons, as opposed to deterministic ones, allow for better estimation of uncertainty and improve judgement accuracy by 81.2% in spiking neural networks.
MATERIALS HORIZONS
(2021)
