Article
Materials Science, Multidisciplinary
Nguyen Thanh Tien, Pham Thi Bich Thao, Le Vo Phuong Thuan, Dao Hoang Chuong
Summary: First-principles calculations were used to study the structural, electronic, transport, and optical properties of defective sawtooth penta-graphene nanoribbons (D-SSPGNRs). The results suggest that these materials have potential for future optoelectronic devices, showing semiconducting behavior with confined electronic states in the band gap and diverse optical properties in different polarization directions.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Atish Ghosh, Moumita Kar, Chiranjib Majumder, Pranab Sarkar
Summary: In this study, the electronic and magnetic properties of vanadium nitride nanoribbons (VNNRs) were systematically investigated using density functional theory calculations. Both armchair (ac) and zigzag (zz) VNNRs showed robust ferromagnetism and extensive half-metallicity, even under the application of strain. VNNRs exhibited 100% spin filtering efficiency in spin-dependent electronic transport, supporting their potential application in spintronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Applied
Weijie Hao, Zhigen Wu, Xiaobao Li, Yuxue Pu
Summary: The edge elasticity and its effect on flexoelectric response of Janus MoSSe nanoribbons were systematically explored using density functional theory calculations. Both armchair and zigzag terminated edges of the nanoribbons were found to be under tension due to edge stresses, leading to spontaneous bending deformation. The flexoelectronic properties of the semiconducting armchair MoSSe nanoribbons strongly depend on their widths, with the out-of-plane flexoelectric coefficients varying accordingly.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Jing Li, Yann-Michel Niquet, Christophe Delerue
Summary: In this paper, the Seebeck effect and thermal conductivity in zigzag graphene nanoribbons (GNRs) were investigated, taking into account electron-phonon scattering. The Seebeck coefficients in ferromagnetic zigzag GNRs were found to be spin dependent, with opposite signs for the majority and minority spin carriers, enabling the spatial separation of spin carriers under a thermal gradient. The electronic thermal conductivity was smaller compared to the lattice thermal conductivity, except in GNRs in the ferromagnetic state. An increase of 100% in thermal conductivity was expected at the antiferromagnetic to ferromagnetic transition. These findings highlight the potential of zigzag GNRs for spin caloritronics.
Review
Chemistry, Multidisciplinary
Wenjing Bo, Yi Zou, Jingang Wang
Summary: Graphene nanoribbons (GNRs), as representatives of nano-graphene materials, possess novel electrical properties, highly adjustable electronic properties, and optoelectronic properties due to their diverse geometric structures and atomic precision configurations. The electrical properties and band gaps of GNRs are influenced by factors such as width, length, boundary configuration, and elemental doping. With advancements in preparation technology, an increasing number of GNRs with different configurations are being produced, offering new possibilities for applications in microelectronics.
Article
Chemistry, Multidisciplinary
Hyunwoo Jang, Seungwon Shim, Youngho Kang
Summary: This study investigates the physical properties of inorganic mixed CsSn1_xGexI3 halide perovskites through first-principles calculations. The results show that the mixed phase forms solid solutions without long-range order in the atomic arrangement, increasing the carrier lifetime by promoting the separation of electron-hole pairs. CsSn1_xGexI3 tends to adopt an orthorhombic CsSnI3 structure with highly disordered Sn-Ge arrangements in Sn-rich compositions, while it is likely to crystallize into a rhombohedral CsGeI3 structure with some medium-range order in Ge-rich compositions. The bandgap of the mixed phase is less than 2 eV, indicating efficient visible light absorption, and electrons and holes have relatively small effective carrier masses (<0.6 m0), indicating high mobility. By demonstrating the high phase stability and advantageous photo-physical properties of CsSn1_xGexI3, this work paves the way for the development of high-performance photovoltaic devices.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Materials Science, Multidisciplinary
Tran Yen Mi, Nguyen Duy Khanh, Rajeev Ahuja, Nguyen Thanh Tien
Summary: By using first-principles calculations, the study systematically investigated the structural and electronic properties of the buckled SiC2 pentagon-based nanoribbons. It was found that the SS-ribbon achieved the greatest thermal and dynamic stability, while the energy gaps were primarily influenced by competition in edge structures, finite size confinements, and asymmetry of chemical bonds.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Physics, Multidisciplinary
Waleed Osman, Mohamed Saad, Medhat Ibrahim, Ibrahim Yahia, Hazem Abdelsalam, Qinfang Zhang
Summary: Finite antimonene nanoribbons were studied using density functional theory calculations. The effects of attaching chemical groups on the edges were investigated. The results show that the nanoribbons are semiconductors and the energy gap is slightly reduced by attaching chemical groups. Excitonic transitions due to quantum confinement were observed in the finite nanoribbons. Oxygen evolution shows better catalytic activity on the edges. Unmodified zigzag nanoribbons achieve a minimum overpotential of 0.38 V, making them excellent photocatalysts for water splitting.
Article
Chemistry, Multidisciplinary
Sumona Sinha, Supriya Ghosal, Debnarayan Jana
Summary: The study reveals that the adsorption of PTCDI molecule on free-standing graphene monolayer leads to a transformation from a semi-metallic to a conventional semiconductor, inducing a bandgap in the band structure. It is observed that the charge transfer mediated molecular sites specific van der waals (vdW) interaction across the graphene/PTCDI interface creates a conduction gap. These findings may open up possibilities for new graphene-based molecular electronic and optoelectronic devices.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Biochemical Research Methods
Ravindra Kumar, Ajay K. Rakesh, Rachana Yogi, Anil Govindan, Neeraj K. Jaiswal
Summary: Efficient detection of toxic gases and development of compact, low dimensional sensors have been the focus of research in the past two decades. In this study, the potential of monoatomic thick zigzag ZnO nanoribbons for sensing the most abundant toxic gas, CO, was investigated. The adsorption of CO molecules on the nanoribbons was studied and it was found that the electronic and transport properties of the nanoribbons were affected by the interaction with CO molecules. The adsorption of CO molecules on the edges of the nanoribbons via the formation of stable chemical bonds resulted in higher current magnitude.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Physics, Multidisciplinary
Seyedeh Tahereh Mousavi, Hojat Allah Badehian, Khadijeh Gharbavi
Summary: The electrical and optical properties of zigzag graphene nanoribbons were simulated using DFT. The study found that the nanoribbons exhibit metallic behavior and have reduced optical bandgap and absorption peaks as their width increases. Additionally, the nanoribbons show negative refractive index for z polarization and maximum optical reflection peaks at around 5 eV for y polarization.
Article
Physics, Applied
Mari Ohfuchi, Shintaro Sato
Summary: This study focuses on the energetics and magnetism of symmetry-protected junction state arrays in graphene nanoribbons, finding that at least eight unit cells are required for antiferromagnetic states. Additionally, a proposed end structure is suggested to avoid disturbing the global topological properties, potentially offering new guidelines and challenges for graphene-based quantum computing.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Lei Wang, Jingui Deng, Yujian Liang, Qingyi Shao, Qian Chen
Summary: We created one-dimensional nanostructures resembling chains by doping B and N atoms at different positions in armchair graphene nanoribbons (AGNRs) of different widths saturated by H/O atoms. The transport properties of these structures were investigated using non-equilibrium Green's function (NEGF) and Density functional theory (DFT) methods. Based on calculations, the 7-atom-wide armchair graphene nanoribbons (7-AGNRs) exhibited a distinctive negative differential resistance (NDR) effect with a maximum peak-to-valley ratio (PVR) of 3.34 x 106. Diodes with H/O co-saturated edges showed lower start-up voltages, higher currents, and rectification ratios of up to 4.48 x 106 in the doped case compared to existing diodes with fully hydrogenated or fluorinated edges. These results have significant potential for applications in digital and storage devices, as well as novel oscillators and nanoelectronics.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Chemistry, Physical
Yu-Tao Feng, Han-Bing Li, Zhi-Gang Shao
Summary: Through first-principles calculations based on density functional theory, it was found that F-2 can form eight stable adsorption configurations on penta-graphene (PG), divided into physical adsorption and chemical adsorption types. The strong interaction of F-2 adsorbed on PG significantly impacts the electronic properties of PG, making PG a potentially sensitive sensor for F-2. These results provide a new direction for studying the regulation of electronic properties of PG, enhancing its application prospects in electronic devices and photocatalysis.
SURFACES AND INTERFACES
(2021)
Article
Physics, Condensed Matter
Jinhao Zhang, Aiqin Wang, Tingting Liang, Jingpei Xie, Youcheng Zhang
Summary: The interface binding properties at the Al2Cu(110)/Cu(111) interface were investigated using first-principles calculations. It was found that the AlA terminal exhibited the best stability among the Al2Cu/Cu interfaces, with the maximum adhesion work (3.094 J/m2) and the lowest interfacial energy. The covalent and metallic bonds between the Al and Cu atoms were identified as the main sources of interfacial bonding.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Zhong-Fei Xu, Chuan-Jia Tong, Ru-tong Si, Gilberto Teobaldi, Li-Min Liu
Summary: By simulating the interplay between different electron polaron hopping regimes, this study investigates the influence of these regimes on the recombination of photogenerated charge carriers in TiO2(101) surface and reveals that fast hopping promotes ultrafast recombination while slower hopping and polaron pinning delay the recombination process. These findings provide insights into the development of photocatalytic strategies based on TiO2.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Qi Hu, Yufeng Xue, Jianxin Kang, Ivan Scivetti, Gilberto Teobaldi, Annabella Selloni, Lin Guo, Li-Min Liu
Summary: In this work, first-principles density functional theory (DFT) calculations were used to investigate the structure, electronic properties, and OER activity of beta-NiOOH. A previously overlooked structure with a uniform distribution of H atoms on the NiO2 layers was identified, and its stability was supported by comparing calculated bond lengths with experimental data. The study provides valuable insights for developing enhanced transition-metal hydroxide catalysts for the OER.
Article
Environmental Sciences
Baiyu Qiao, Xiongkui He, Yajia Liu, Hao Zhang, Lanting Zhang, Limin Liu, Alice-Jacqueline Reineke, Wenxin Liu, Joachim Mueller
Summary: Phosphorus has a significant effect on plant growth, especially in the early growth stage of maize. This study monitored the status of maize under two phosphorus levels in soil using nondestructive testing method and identified different phosphorus treatments using spectral data. The sensitive bands of phosphorus were discovered and the responses of different varieties to soil phosphorus content were observed. Regression coefficients for the prediction models of Leaf Area Index (LAI) and yield were found by combining spectral data. The method of support vector machine (SVM) was applied for classification of phosphorus levels in soil. The results showed the potential of using spectral data to predict phenotypic parameters and identify phosphorus contents in soil.
Article
Chemistry, Physical
Junwen Yin, Gilberto Teobaldi, Li-Min Liu
Summary: Through calculations and simulations, this study reveals the mechanism of the transition from the δ phase to the α phase in Formamidinium lead iodide, and identifies the highly dynamic tetragonal phase as the origin of the α phase, with the vibrational entropy playing a key role in driving the phase transition.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Jianxin Kang, Yufeng Xue, Jie Yang, Qi Hu, Qinghua Zhang, Lin Gu, Annabella Selloni, Li-Min Liu, Lin Guo
Summary: This study reports the discovery of two-electron transfer in monolayer Ni(OH)2 nanosheets, which is different from the traditional one-electron transfer found in multilayer materials. The experimental results show that the monolayer material has an exceptional redox capacity nearly two times higher than the theoretical capacity of one-electron processes. In situ experiments further demonstrate that the monolayer material can transfer two electrons, while the bulk material can only undergo partial transformation.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Electrochemistry
Xingguo Hu, Limin Liu, Xiaoliang Zhou, Xinyuan Qian, Zhou Wang, Feifan He, Yifan Xu, Yang Sheng, Wanxing Zhang, Xueyan Cui, Jing Liu
Summary: The metal-ceramic composite Cu/Ce0.9Mn0.1O2-delta (Cu/CMO) is investigated as a fuel electrode for solid oxide cells (SOCs) and shows excellent anti-carbon and electrocatalytic performance. It exhibits excellent catalytic activity for CO oxidation and electrochemical activity for CO2 reduction, indicating its potential application in solid oxide fuel cells (SOFCs) and solid oxide electrolytic cells (SOECs). The electrode also demonstrates significant stability in both short-term and long-term durability measurement.
JOURNAL OF APPLIED ELECTROCHEMISTRY
(2023)
Article
Nuclear Science & Technology
Xiaowen Wang, Cong Shen, Limin Liu, Maolong Liu, Hanyang Gu
Summary: This paper investigates the impact of changes in roughness caused by crud deposits on the convective heat transfer characteristics of nuclear fuel rods and proposes Nusselt number correlations and heat transfer correlations accordingly.
ANNALS OF NUCLEAR ENERGY
(2023)
Article
Chemistry, Multidisciplinary
Xiaoqiang An, Tingcha Wei, Peijia Ding, Li-Min Liu, Lunqiao Xiong, Junwang Tang, Jiani Ma, Feng Wang, Huijuan Liu, Jiuhui Qu
Summary: By employing a sodium-directed photon-induced assembly (SPA) strategy, we have successfully constructed multifarious Au sites on a TiO2 substrate, leading to improved atomic utilization efficiency of single-atom catalysts (SACs). The synergistic effect between plasmonic near-field and Schottky junction enabled enhanced charge separation through cascade electron transfer, which was further facilitated by oxygen vacancies in TiO2. This study provides a well-defined platform for extending the boundaries of SACs for multisite catalysis through harnessing metal-support interactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Zhihong Wu, Wen-Jin Yin, Bo Wen, Dongwei Ma, Li-Min Liu
Summary: In this study, a deep neural network model was trained using an active learning method based on ab initio data of a defective TiO2 surface. The deep potentials (DPs) obtained from the model showed good consistency with density functional theory (DFT) results. The DPs were then applied to simulate the behavior of oxygen vacancies on the extended surface, revealing their stability and diffusion barriers. These findings demonstrate that machine-learning trained DPs can accelerate molecular dynamics with DFT-level accuracy and enhance our understanding of fundamental reactions at the microscopic level.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Junwen Yin, Zhongfei Xu, Qi Hu, Gilberto Teobaldi, Li-Min Liu, Oleg V. Prezhdo
Summary: Organometallic perovskites have shown great potential as materials for next-generation solar cells. This study demonstrates the importance of octahedral tilting in stabilizing perovskite structures and extending carrier lifetimes. Doping the material with (K, Rb, Cs) ions enhances octahedral tilting and stability, while aggregation of dopants inhibits these effects. The simulations also suggest that enhanced octahedral tilting leads to increased band gap, decreased coherence time and nonadiabatic coupling, and extended carrier lifetimes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Review
Chemistry, Multidisciplinary
Jianxin Kang, Xiuyi Yang, Qi Hu, Zhi Cai, Li-Min Liu, Lin Guo
Summary: Amorphous materials are metastable solids with short-range order at the atomic scale due to local intermolecular chemical bonding. They possess unconventional and intriguing structural features, such as isotropic atomic environments and abundant surface dangling bonds. These unique properties, along with the modulation in electronic properties, endow amorphous nanomaterials with potential for practical applications in various areas. This article provides an overview of the structural features, synthetic methods, and potential applications of amorphous nanomaterials, as well as discussing the theoretical mechanisms and the structure-function relationships that contribute to their exceptional performance. It also introduces the preparation and utilization of amorphous nanomaterials for establishing mature systems with superior hierarchy, and proposes future challenges and opportunities in this rapidly advancing field.
Article
Chemistry, Physical
Keliang Qiu, Jingpeng Hou, Shuai Chen, Xiang Li, Yonghai Yue, Bo Xu, Qi Hu, Limin Liu, Zhenyu Yang, Anmin Nie, Yufei Gao, Tianye Jin, Jing Wang, Yanhong Li, Yanbin Wang, Yongjun Tian, Lin Guo
Summary: The room-temperature self-healing behavior of a nanotwinned diamond composite is quantitatively evaluated and found to stem from both the formation of nanoscale diamond osteoblasts and the atomic interaction transition from repulsion to attraction.
Article
Chemistry, Multidisciplinary
Jianxin Kang, Gui Liu, Qi Hu, Yezeng Huang, Li-Min Liu, Leiting Dong, Gilberto Teobaldi, Lin Guo
Summary: This study demonstrates stress-induced, oriented nucleation and growth of nanosheet arrays, which improves the kinetics of oxygen evolution and achieves ultrafast oxygen production. The ordered array maintains a steady flow of liquids and suppresses the detrimental production of flow-blocking oxygen bubbles.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Hua-Jian Tan, Huan-Huan Zhang, Xi-Bo Li, Ying Xu, Xiao-Lin Wei, Wen-Jin Yin, Li-Min Liu
Summary: The evolution process from MoS2 to MoSSe was systematically studied using first-principles calculations. The formation energy of MoS(2-delta)Se delta increases with selenylation ratio delta, and Se atoms tend to form pairs and follow a growth rule of (6n + 1). The stability of the intermediate is mainly governed by the Mo 4d orbitals.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
