Article
Chemistry, Multidisciplinary
Chen Chen, Yang Hang, Hui Shan Wang, Yang Wang, Xiujun Wang, Chengxin Jiang, Yu Feng, Chenxi Liu, Eli Janzen, James H. Edgar, Zhipeng Wei, Wanlin Guo, Weida Hu, Zhuhua Zhang, Haomin Wang, Xiaoming Xie
Summary: The bandgap of hBN nanoribbons (BNNRs) can be changed by spatial/electrostatic confinement. Water adsorption greatly reduces the bandgap of zigzag-oriented BNNRs (zBNNRs) and can tune their conductance and optical bandgaps.
ADVANCED MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Xiangqian Jiang, Chuncheng Ban, Ling Li, Chong Wang, Weiping Chen, Xiaowei Liu
Summary: This study found that the thermoelectric performance of armchair boron nitride nanoribbons is better than that of zigzag boron nitride nanoribbons, and edge chirality has a significant impact on thermoelectric properties.
Article
Chemistry, Physical
Remy Pawlak, Ernst Meyer, Khalid N. Anindya, Toshiki Shimizu, Jung-Ching Liu, Takumi Sakamaki, Rui Shang, Alain Rochefort, Eiichi Nakamura
Summary: The substitution of heteroatoms and non-benzenoid carbons in nanographene structure allows for atomic engineering of electronic properties. This study demonstrates the bottom-up synthesis of graphene nanoribbons with embedded BN-doped rubicene components using on-surface chemistry. The incorporation of BN heteroatoms results in an increased electronic band gap, providing opportunities for designing semiconducting graphene nanoribbons with optoelectronic properties.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Engineering, Electrical & Electronic
Roohoallah Zare, Hojat Allah Badehian
Summary: Density functional theory and the SIESTA code were used to investigate the electronic bandgap and optical spectra of zigzag boron nitride nanoribbons (n-ZBNNRs). The simulated nanoribbons were found to be semiconductors with a bandgap of 4.87-4.95 eV. The real part of the dielectric function suggested that ZBNNRs are negative refractive index materials. Additionally, the optical absorption of n-ZBNNRs was found to be anisotropic for different polarizations.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Materials Science, Multidisciplinary
Maja Varga Pajtler, Igor Lukacevic, Vanja Dusic, Matko Muzevic
Summary: It has been demonstrated that combining 2D materials in heterostructures can greatly modify their electronic properties, making them more versatile for various applications. In this study, we utilized first principle calculations to explore the impact of Li adsorption on lateral heterostructures composed of graphene and hexagonal boron nitride nanoribbons. The results indicate that the nanoribbon interface plays a vital role. Compared to individual graphene or boron nitride nanoribbons, Li atoms exhibit stronger adsorption at their lateral interface due to electronic states hybridization. This leads to significant changes in the electronic band structure. Notably, Li adsorption can induce a transition from metallic to semiconducting behavior in boron-terminated zigzag nanoribbon interface, opening an indirect bandgap of approximately 0.2 eV.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Physics, Condensed Matter
Juliana A. Goncalves, Osmar F. P. dos Santos, Ronaldo J. C. Batista, Sergio Azevedo
Summary: This study investigates the optical properties of boron nitride nanoribbons with reconstructed edges using first-principles calculations. The presence of homopolar bonds in the edges allows the nanoribbons to absorb light and have non-null optical conductivity in the low energy range. The stoichiometry and distribution of these homopolar bonds affect the absorption, reflectance, refractive index, and optical conductivity of the nanoribbons, providing the possibility of tuning these properties.
SOLID STATE COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Zhifang Zhou, Yi Huang, Bin Wei, Yueyang Yang, Dehong Yu, Yunpeng Zheng, Dongsheng He, Wenyu Zhang, Mingchu Zou, Jin-Le Lan, Jiaqing He, Ce-Wen Nan, Yuan-Hua Lin
Summary: In this study, a fast preparation method of self-propagating high-temperature synthesis was used to realize in situ compositing of BiCuSeO and Cu2Se, optimizing the service stability of the thermoelectric materials. Additionally, the introduction of graphene in the composites improved the carrier mobility and reduced lattice thermal conductivity. The Cu2Se-BiCuSeO-graphene composites exhibited excellent thermoelectric properties.
NATURE COMMUNICATIONS
(2023)
Article
Polymer Science
Xiangqian Jiang, Chuncheng Ban, Ling Li, Jiandong Hao, Ningqiang Shi, Weiping Chen, Peng Gao
Summary: In this study, composite nanofiber films based on boron carbon nitrogen were prepared by electrospinning, and it was found that the diameter of nanofibers changed with electrospinning voltage and precursor solution concentration. The thermoelectric properties of the films were closely related to the electrospinning quality, with significant improvements in thermoelectric characteristics observed in multilayer nanocomposite fiber films.
JOURNAL OF APPLIED POLYMER SCIENCE
(2022)
Article
Physics, Condensed Matter
Sylvester W. Makumi, Daniel Bem, Nicholas Musila, Cameron Foss, Zlatan Aksamija
Summary: Researchers have used first-principles calculation to study the vertically stacked van der Waals heterostructures (vdWHs) composed of graphene layers and hexagonal boron nitride (h-BN). The results show that stacking layers of these 2D materials opens a bandgap and significantly improves the power factor (PF) of the vdWHs. This study provides important information for optimizing the TE properties of vdWHs.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Chemistry, Multidisciplinary
Bosai Lyu, Jiajun Chen, Shuo Lou, Can Li, Lu Qiu, Wengen Ouyang, Jingxu Xie, Izaac Mitchell, Tongyao Wu, Aolin Deng, Cheng Hu, Xianliang Zhou, Peiyue Shen, Saiqun Ma, Zhenghan Wu, Kenji Watanabe, Takashi Taniguchi, Xiaoqun Wang, Qi Liang, Jinfeng Jia, Michael Urbakh, Oded Hod, Feng Ding, Shiyong Wang, Zhiwen Shi
Summary: Graphene nanoribbons (GNRs) are promising materials for future nanoelectronic applications, but growing long GNRs on insulating substrates remains a challenge. This study reports the successful epitaxial growth of micrometer-long GNRs on an insulating substrate using nanoparticle-catalyzed chemical vapor deposition.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Jiajun Ma, Yang Wang
Summary: Inspired by the recent discovery of Ti-doped BN nanocages, this study reports the design of novel boron nitride nanoribbons doped with fourth-row transition metals and predicts their structural and electromagnetic properties. The results show that metal doping can change the magnetic properties and significantly reduce the band gap of the nanoribbons. Additionally, the carrier mobility in the doped materials is greatly enhanced compared to the pristine nanoribbon.
Review
Chemistry, Multidisciplinary
R. S. Koen Houtsma, Joris de la Rie, Meike Stohr
Summary: Graphene nanoribbons show great potential for future applications in nanoelectronic devices by combining excellent electronic properties with tunability through precise control over width and edge structure. Research has led to a variety of graphene nanoribbons with different properties, highlighting the importance of precursor design in determining final electronic structure. The ability to fine-tune properties through precursor design has generated significant research interest and potential for future applications, as demonstrated by selected device prototypes.
CHEMICAL SOCIETY REVIEWS
(2021)
Article
Chemistry, Multidisciplinary
David M. T. Kuo, Yia-Chung Chang
Summary: This paper theoretically studies the transport and thermoelectric properties of finite textured graphene nanoribbons (t-GNRs) connected to electrodes with various coupling strengths. The t-GNRs behave as serially coupled graphene quantum dots (SGQDs) due to quantum constriction induced by the indented edges. The bandwidths and gaps of t-GNRs can be engineered by varying the size of the quantum dot and the neck width at indented edges. The effects of defects and junction contact on the electrical conductance, Seebeck coefficient, and electron thermal conductance of t-GNRs are calculated. It is found that SGQDs formed by textured ZGNRs have significantly better electrical power outputs than those of textured ANGRs due to the improved functional shape of the transmission coefficient in t-ZGNRs.
Article
Multidisciplinary Sciences
Austin J. Way, Robert M. Jacobberger, Nathan P. Guisinger, Vivek Saraswat, Xiaoqi Zheng, Anjali Suresh, Jonathan H. Dwyer, Padma Gopalan, Michael S. Arnold
Summary: This study demonstrates a method to synthesize one-dimensional graphene nanoribbons narrower than 5 nm using molecular-scale carbon seeds and chemical vapor deposition (CVD). The nanoribbons are grown by selectively extending the seeds along a single direction. The synthesized nanoribbons have small standard deviation, large aspect ratio, and tunable width. Field-effect transistors based on the nanoribbons show a significant difference in off-current due to the variation in nanoribbon widths.
NATURE COMMUNICATIONS
(2022)
Article
Nanoscience & Nanotechnology
Ling Li, Ningqiang Shi, Xiangqian Jiang, Weiping Chen, Chuncheng Ban, Jiandong Hao
Summary: This study focuses on the synthesis of high-quality bismuth telluride (Bi2Te3) nanowires and boron nitride nanotubes (BNNTs), as well as the preparation of Bi2Te3-BNNTs and Bi2Te3-BCNNTs composite films. The obtained composite films exhibit high electrical conductivity, good flexibility, and thermal stability. They show great potential for application in thermoelectric conversion.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Physics, Condensed Matter
Yuting Zhou, Xingxing Jiang, Yueshao Zheng, Sheng-Yi Xie, Yexin Feng, Keqiu Chen
Summary: The nitrogen-rich compounds are promising candidates for high-energy-density applications. A new copper diazenide compound (CuN2) has been synthesized through high-temperature and high-pressure conditions, but the pressure-composition phase diagram of these compounds at different temperatures is still unclear. By combining first-principles calculations with crystal structure prediction method, we searched for stable Cu-N compounds within the pressure range of 0-150 GPa and identified four thermodynamically stable compounds, showing great promise as high-energy-density materials.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
Yueshao Zheng, Xingxing Jiang, Xiong-Xiong Xue, Xiaolong Yao, Jiang Zeng, Ke-Qiu Chen, Enge Wang, Yexin Feng
Summary: Understanding the origin of charge-density wave (CDW) instability is crucial for manipulating novel collective electronic states. This study investigates the influence of electron correlation effects and nuclear quantum effects on the CDW ordering in layered transition metal dichalcogenides (TMDs). The results show that the quantum motion of sulfur anions significantly reduces the CDW transition temperature in NbS2, resulting in distinct CDW features compared to NbSe2.
Article
Physics, Multidisciplinary
Hui Pan, Zhong-Ke Ding, Yu-Jia Zeng, Qiu-Qiu Li, Li-Ming Tang, Ke-Qiu Chen
Summary: This article discusses the application and progress of the interaction between spin and heat transfer in magnetic nanostructures, with a focus on the influence of spin-phonon interaction on the transport behaviors of heat and spin.
Review
Physics, Condensed Matter
Yu-Jia Zeng, Zhong-Ke Ding, Hui Pan, Ye-Xin Feng, Ke-Qiu Chen
Summary: The phonon heat transport property in quantum devices has been of great interest due to its significant quantum behaviors. Efforts have been made in establishing theoretical methods for phonon heat transport simulation in nanostructures, with challenges remaining in modeling phonon heat transport from wavelike coherent regime to particlelike incoherent regime. Among various theoretical approaches, Non-equilibrium Green's function (NEGF) method has attracted wide attention for its ability to perform full quantum simulation.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Yuan-Xiang Deng, Shi-Zhang Chen, Jun Hong, Pin-Zhen Jia, Yong Zhang, Xia Yu, Ke-Qiu Chen
Summary: Pure carbon-based Penta-hexa-graphene (PHG) nanoribbons show excellent performance with nearly 100% spin filtering effect, but have weak survivability under a hydrogen-rich environment. Therefore, PHG nanomaterials hold great application prospects in future spintronic devices.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Optics
Biao Wu, Haihong Zheng, Shaofei Li, Junnan Ding, Jun He, Yujia Zeng, Keqiu Chen, Zongwen Liu, Shula Chen, Anlian Pan, Yanping Liu
Summary: Recent advances in twisted van der Waals heterostructure superlattices have led to the observation of moire intralayer excitons, which provide opportunities for studying quantum emitters and many-body physics.
LIGHT-SCIENCE & APPLICATIONS
(2022)
Article
Physics, Condensed Matter
Huapeng Cai, Xin Wang, Yueshao Zheng, Xing-xing Jiang, Jiang Zeng, Yexin Feng, Keqiu Chen
Summary: Researchers have reported several stable phases of erbium-nitrogen compounds ErN(x) as high-energy-density materials. Phase diagrams of stable high-pressure structures Immm-ErN2, C2-ErN3, P(sic)4, and P(sic)6 are theoretically studied, and the N-N bonds in these compounds are stabilized as diatomic quasi-molecule N-2, helical-like nitrogen chains, armchair nitrogen chains, and armchair-anti-armchair nitrogen chains, respectively. The P(sic)6 phase exhibits excellent stability at high temperatures up to 1000K and outstanding explosive performance with a high-energy-density of 1.30 kJ g(-1), detonation velocity of 10.87 km s(-1), and detonation pressure of 812.98 kbar, showing promising prospects as high-energy-density materials.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Physics, Multidisciplinary
Ran He, Dan Wang, Nannan Luo, Jiang Zeng, Ke-Qiu Chen, Li-Ming Tang
Summary: In this study, nonrelativistic spin-momentum coupling is predicted in two-dimensional materials. Twist operations in antiferromagnetic bilayers can induce spin splitting comparable to spin-orbit coupling, and generate a transverse spin current with a high charge-spin conversion ratio. These findings demonstrate the potential for achieving electrically controlled magnetism in materials without spin-orbit coupling.
PHYSICAL REVIEW LETTERS
(2023)
Review
Physics, Condensed Matter
Shihua Tan, Jiang Zeng, Xiaofang Peng, Ke-Qiu Chen
Summary: In recent years, there has been a growing interest in organic thermoelectric materials that are cost-effective, efficient, lightweight, and environmentally friendly. Advances in experimental measurement techniques and theoretical calculations have made it possible to study the thermoelectric properties of molecular devices. Various strategies have been proposed to regulate these properties. This paper reviews the theoretical analytical and experimental research methods used to investigate these properties, with a focus on two tuning strategies - side substitution and quantum interface effects - that have shown significant improvements in the thermoelectric performance of molecular devices. The challenges faced in experimental and theoretical studies, as well as the future prospects of molecular thermoelectric devices, are also discussed.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Review
Chemistry, Physical
Bingyue Li, Zude Xie, Hanzhong Liu, Liming Tang, Keqiu Chen
Summary: In this paper, we summarize the research progress of ultrathin piezoelectric films as key materials for miniaturized energy transducers. At the nanoscale, even a few atomic layers, ultrathin piezoelectric films exhibit shape anisotropic polarization, including in-plane polarization and out-of-plane polarization. We first introduce the mechanism of in-plane and out-of-plane polarization, and then summarize the main ultrathin piezoelectric films studied currently. Furthermore, we discuss the existing scientific and engineering problems in the research of polarization, as well as their possible solutions, using perovskite, transition metal dichalcogenides, and Janus layers as examples. Finally, we provide a summary of the application prospect of ultrathin piezoelectric films in miniaturized energy converters.
Article
Physics, Applied
Xue-Kun Chen, En -Ming Zhang, Dan Wu, Ke-Qiu Chen
Summary: The study reveals the importance of four-phonon scattering in phonon transport, as the thermal conductivity of Cu4TiSe4 is reduced by about 40% after considering four-phonon scattering at room temperature. Additionally, the high dispersion and valley degeneracy in the electronic structure result in a high power factor. By applying triaxial tensile strain, the ZT value of Cu4TiSe4 can be further enhanced to 2.2 through remarkably enhanced four-phonon scattering processes. The suppression of thermal conductivity allows for the reduction of the optimal carrier concentration for the ZT peak, which is significant for practical preparation of Cu4TiSe4-based TE devices.
PHYSICAL REVIEW APPLIED
(2023)
Article
Physics, Applied
Wei-Hua Xiao, Bowen Zeng, Zhong-Ke Ding, Hui Pan, Wen-Wen Liu, Qiu-Qiu Li, Kaike Yang, Nannan Luo, Jiang Zeng, Ke-Qiu Chen, Li-Ming Tang
Summary: In this work, the transport properties of monolayer group-IV monochalcogenides (MX, M = Ge, Sn; X = S, Se, and Te) were studied using first-principles calculations and the Boltzmann transport formalism. It was found that GeTe and SnTe have exceptionally high hole mobilities, reaching 835 and 1383 cm(2)/V s, respectively, at room temperature. Moreover, the hole mobilities increase with the increase in the atomic number of X in MXs when M remains the same. This study provides insight into the phonons, charge density of states, and mobility, and suggests that monolayer GeTe and SnTe are promising p-type semiconductors in nanoelectronics.
APPLIED PHYSICS LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Hui Pan, Zhong-Ke Ding, Bo -Wen Zeng, Nan -Nan Luo, Jiang Zeng, Li -Ming Tang, Ke-Qiu Chen
Summary: We present a new ab initio Boltzmann transport approach that considers both magnon-phonon scattering (MPS) and three-phonon scattering to accurately analyze the thermal transport properties of ferromagnetic crystals. By applying this approach to the body-centered cubic iron, we find that phonons dominate the thermal conduction at high temperatures, while magnons play a role only at low temperatures. Additionally, the abnormal increase in magnon thermal conductivity at high temperatures suggests the dominance of other magnon-involved scattering events instead of MPS. Furthermore, our analysis reveals the possibility of hydrodynamic heat transport at low temperatures.
Article
Chemistry, Multidisciplinary
Cheng-Wei Wu, Hui Pan, Yu-Jia Zeng, Wu-Xing Zhou, Ke-Qiu Chen, Gang Zhang
Summary: In this study, a new mechanism to enhance interfacial thermal conductance using nano-phononic metamaterials was demonstrated, using GaN-AlN contact as an example. It was found that although constructing a superlattice can tune the thermal conductance, it cannot enhance it. By constructing an interfacial nano phononic metamaterial, it was suggested that the thermal conductance can be enhanced by 9%.
Article
Chemistry, Physical
Shiyu Shen, Xingxing Jiang, Yueshao Zheng, Xiong-Xiong Xue, Yexin Feng, Jiang Zeng, Ke-Qiu Chen
Summary: Using first-principles calculations, we investigated the interaction between intercalated Li-ions and electron polarons in rutile TiO2 materials. Our analysis showed that the diffusion barrier of electron polarons decreases around Li-ions. The interaction between Li-ions and polarons benefits their synergistic diffusion in both pristine and defective rutile TiO2 systems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
