Article
Engineering, Electrical & Electronic
Yang Cui, Dandan Zhao, Jing Li, Lin Zhang
Summary: Self-consistent charge-density functional tight binding simulations were conducted to investigate the effects of different doping positions for B atoms on electrical structures in armchair graphene nanoribbons passivated with H atoms at ribbon edges. Fourteen different doping modes were demonstrated, leading to variations in the structural, thermal stability, and electrical structures of the nanoribbons. The band gap of the B-doped nanoribbons decreased significantly, and the metallicity or semi-conductivity of the nanoribbons varied depending on the doping positions of the B atoms. The arrangements of the doping atoms also affected the band structures and density of states. Molecular orbitals showed the formation of 11 bonds between B and C atoms, with the size and directivity of the bonds changing according to the doping positions. The Mulliken populations on the B atoms exhibited significant changes when located at the edge or bulk positions of the nanoribbons. These findings provide important insights into adjusting the electronic states of graphene nanoribbons through doping for electronic device applications.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(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
Physics, Condensed Matter
Xiaojiao Zhang, Dandan Peng, Xiaoliang Xie, Xiaobo Li, Yulan Dong, Mengqiu Long
Summary: This study investigates the electronic structure and spin-dependent transport properties of boron-doped Z alpha-2GYNRs, revealing spin-polarized semi-metallic electronic structure and both unidirectional and bidirectional spin-filtering effects. This work demonstrates boron substitution as an effective method for modulating the spin-dependent electronic property and provides insights for designing graphyne-based spintronics devices.
EUROPEAN PHYSICAL JOURNAL B
(2021)
Article
Chemistry, Physical
M. Davoudiniya, K. Mirabbaszadeh
Summary: This study focuses on the effects of magnetic and electronic factors on the quantum transport properties of borophene nanoribbons, finding that Zeeman splitting and charged dilute impurities can significantly adjust the electronic transmission probability and current-voltage characteristics of the system. The research shows that Zeeman splitting enhances the current flow through the channel, while charged impurities reduce the electrical current in beta(12)-BNRs. Furthermore, armchair beta(12)-BNRs induced by impurities exhibit more tunable transport characteristics than zigzag ones.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
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
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.
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
Chemistry, Physical
Zhichao Liu, Xiaobiao Liu, Junru Wang
Summary: The material properties of nanoribbons are significantly influenced by their dimensions. In the fields of optoelectronics and spintronics, one-dimensional nanoribbons possess unique advantages due to their low dimensionality and quantum restrictions. By combining silicon and carbon at different stoichiometric ratios, novel structures can be formed. In this study, we used density functional theory to investigate the electronic structure properties of two types of silicon-carbon nanoribbons with different widths and edge conditions. Our findings reveal that the electronic properties of these nanoribbons are closely related to their width and orientation. The zigzag g-SiC3 nanoribbons, in particular, show excellent conductivity and have the potential to be employed as high-capacity electrode materials in lithium-ion batteries.
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
Physics, Applied
Huating Liu, Zongyu Huang, Jiao Deng, Xiongxiong Xue, Ziyu Wang, Xiang Qi, Jianxin Zhong
Summary: In this study, the local strain method is used to regulate the Janus MoSSe nanoribbon, transforming its original indirect band gap of 0.467 eV into direct band-gap semiconductors with different strain degrees and directions. Compared to traditional MoS2 and MoSe2 nanoribbons, Janus MoSSe nanoribbon exhibits relatively stable band structures under local strain. The structure and electronic properties of Janus MoSSe nanoribbon are anisotropic under different strain directions. The local strain method effectively regulates the geometric configuration and electronic structure of nanoribbons, introducing magnetism and expanding their potential applications as nanoelectronic and spintronic materials.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
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)
Review
Polymer Science
Jin-Jiang Zhang, Ji Ma, Xinliang Feng
Summary: This review provides an overview of the bottom-up organic synthesis of boron-doped graphene nanoribbons (B-GNRs), including precursor design and synthesis, structure characterization, and investigation of electronic properties. The future challenges and perspectives of bottom-up synthesis of B-GNRs are also discussed.
MACROMOLECULAR CHEMISTRY AND PHYSICS
(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
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
Materials Science, Multidisciplinary
Jie Yin, Yunhui Wang, Lan Bi, Shanling Ren, Gang Yan, Xin Huang, Zhihong Yang
Summary: The study focused on the structural stability, electronic, and magnetic properties of zigzag boron nitride nanoribbons (ZBNNRs) with single vacancy defects and doped with ten 3d transition metal (TM) species. It was found that vacancy defects significantly decreased the structural stability of ZBNNRs, with N-site defects being more stable than B-site defects. Among the ten different TM ions, Sc-, Ti-, and V-doping improved structural stability, while Cr-, Mn-, Fe-, Co-, Ni-, Cu-, and Zn-doping led to instability in ZBNNRs compared to pristine ones. The substitutional doping with 3d TM atoms exhibited a magnetic effect in non-magnetic ZBNNRs.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Yanan Wu, Xiaotian Li, Zhongjia Chen, Jusong Yu, Shaobin Qiu, Xiao-Bao Yang, Yu-Jun Zhao
MATERIALS RESEARCH EXPRESS
(2019)
Article
Physics, Applied
Yi Ding, Yanli Wang
APPLIED PHYSICS LETTERS
(2019)
Article
Physics, Applied
Yun-Peng Wang, Hai-Shan Zhang, Li-Ting Lin, Shi-Feng Zhou, Yao Yao, Xiao-Bao Yang, Yu-Jun Zhao
JOURNAL OF APPLIED PHYSICS
(2019)
Article
Chemistry, Physical
Shao-Gang Xu, Baobing Zheng, Hu Xu, Xiao-Bao Yang
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Article
Chemistry, Multidisciplinary
Bingyi Song, Yuan Zhou, Hui-Min Yang, Ji-Hai Liao, Li-Ming Yang, Xiao-Bao Yang, Eric Ganz
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2019)
Article
Chemistry, Physical
Shixiong Zhou, Tingting Shi, Zhihong Chen, Dmitri S. Kilin, Lingling Shui, Mingliang Jin, Zichuan Yi, Mingzhe Yuan, Nan Li, Xiaobao Yang, Qingguo Meng, Xin Wang, Guofu Zhou
Article
Chemistry, Physical
Yanli Wang, Yi Ding
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Article
Chemistry, Physical
Yi Ding, Yanli Wang
Summary: This study systematically explores the structural stability and electronic properties of 4d/5d MSi2N4 nanosheets, revealing 12 stable nanosheets with versatile behaviors. The identified nanosheets show promising potential for applications in electronics, spintronics, and valleytronics.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Physics, Applied
Yanli Wang, Yi Ding
Summary: Our first-principles investigation reveals that VN2X2Y2 nanosheets can form stable structures with intrinsic ferromagnetism and valley polarization, exhibiting characteristics like band inversion and quantum anomalous Hall effect under strain modulation. These materials show potential applications in electronics, spintronics, and valleytronics.
APPLIED PHYSICS LETTERS
(2021)
Article
Physics, Applied
Yanli Wang, Yi Ding
Summary: The synthesis of MoSi2N4 nanosheets has led to research on layered MA(2)Z(4) materials. The stable octahedral (T-phase) MA(2)Z(4) nanosheets exhibit promising electronic, transport, and photovoltaic behaviors for potential applications.
APPLIED PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Yi Ding, Yanli Wang
Summary: The recent discovery of MoSi2N4 nanosheet has enhanced the study of layered MA(2)Z(4) materials. Through first-principles calculations, researchers have investigated the stability and band characteristics of MoN2X2Y2 nanosheets, as well as the band alignment in van der Waals heterostructures formed by MoN2X2Y2 and MoSi2N4 nanosheets.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Yanli Wang, Yi Ding
Summary: In this study, a first-principles investigation is conducted on the double-transition-metal W_2TiSi_2N_6 nanosheets and related materials. It is found that the W_2TiSi_2N_6 nanosheet exhibits a topological insulator behavior with the opening of a nontrivial band gap, which can be further increased by strain engineering. Similar properties are observed in other combinations of materials. These findings highlight the potential of double-metal M_2M' Si_2N_6 nanosheets as promising candidates for realizing topological quantum states.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Yanli Wang, Yi Ding
Summary: Through first-principles study, it is found that the BHS-SN2 nanosheet is the lowest-energy structure of 2D SN2 form with stability and semiconductor properties. Doping and substitution derivatives can induce ferromagnetism and quantum anomalous Hall effect.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Yanli Wang, Yi Ding
JOURNAL OF MATERIALS CHEMISTRY C
(2020)
Article
Chemistry, Multidisciplinary
Yi Ding, Yanli Wang
