Article
Chemistry, Physical
Lei Ao, Zhihua Xiong
Summary: Our study reveals that SD-59 exhibits high mobility in puckered arsenene but requires extremely low temperatures to observe, while DV-55557777 is identified as the ground state defect in arsenene, differing from phosphorene. The merging of SDs into DV is energetically favored and the indirect-to-direct transition in arsenene can be achieved through defect engineering.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Multidisciplinary Sciences
Jose Mario Galicia Hernandez, H. N. Fernandez-Escamilla, J. Guerrero Sanchez, Noboru Takeuchi
Summary: Using first-principles calculations, the structural, electronic, and optical properties of phosphorene and arsenene were investigated. These materials show potential applications in electronics and optoelectronics. The band gap computations were performed to predict reliable values, and the optical properties were studied considering excitonic effects. The results suggest the possibility of using these materials in electronic and optoelectronic devices.
SCIENTIFIC REPORTS
(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
Chemistry, Physical
Railson Vasconcelos, Edson N. C. Paura, Luiz Guilherme Machado de Macedo, Ricardo Gargano
Summary: This study investigates the design of MgCl2 nanoribbons for potential applications in nanoelectronics and spintronics using first-principles calculations. The results show that the properties of these nanoribbons depend on their geometrical form and edge atoms. The study reveals that MgCl2 nanoribbons have low cohesive energy and are not affected by the width, making them promising for spintronics devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Physics, Condensed Matter
Zhen Cui, Mingjun Wang, Nan Lyu, Shuang Zhang, Yingchun Ding, Kaifei Bai
Summary: The study investigates the optical, magnetic, and electronic properties of 16 transition metal adsorbed puckered arsenene systems, revealing diverse behaviors such as magnetic semiconductors and metals. The adsorption of transition metals results in lower work function and enhanced absorption spectrum in the puckered arsenene systems, indicating potential applications in field emission, spin electronics, and photocatalysis nanodevices.
SUPERLATTICES AND MICROSTRUCTURES
(2021)
Article
Chemistry, Physical
Tong Wang, Xi Jiang, Jing Wang, Zhao Liu, Juntao Song, Ying Liu
Summary: We propose a method to construct a one-dimensional quantum channel through in-plane bending deformation, which is of great importance for the application of two-dimensional materials. We find that bending-induced pseudo-magnetic fields lead to the localization of electronic states along both edges of bent nanoribbons, forming robust one-dimensional quantum channels. These findings provide new inspiration for the realization of transverse magnetic focusing under zero magnetic fields and pave the way for the design of nano-devices based on two-dimensional materials through strain engineering.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
R. Bhuvaneswari, V Nagarajan, R. Chandiramouli
Summary: Researchers are currently focusing on 2D and 1D materials, particularly after the emergence of graphene and carbon nanotubes. The element arsenic (As) as a group VA element has attracted the scientific community, with discussions on the structures, properties, synthesis methods, and various applications of arsenene nanostructures.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Yin Yin, Guanyong Wang, Chen Liu, Haili Huang, Jiayi Chen, Jiaying Liu, Dandan Guan, Shiyong Wang, Yaoyii Li, Canhua Liu, Hao Zheng, Jinfeng Jia
Summary: A moire superlattice has been discovered in topological insulators, showing a periodic modulation on the electronic structure. This study demonstrates that the rotation angles between Sb2Te3 film and graphene substrate can be strongly influenced by substrate temperature, leading to different moire patterns with varying levels of complexity. Comparing dI/dV curves from Sb2Te3 films with different moire patterns suggests that the superstructure can provide degrees of freedom in modifying electronic structure, stimulating further research on the moire modulation in topological insulators.
Article
Chemistry, Multidisciplinary
Jinhua Wang, Gyaneshwar P. Srivastava
Summary: The study examined the structural stability and electronic properties of lateral monolayer transition metal chalcogenide superlattice nanoribbons, focusing on the effects of varying width, periodicity, cationic and anionic elements, biaxial strain, and edge passivation on the band gap. Various combinations of elements for passivation were found to affect the energy band gap, with differences in band gap states observed between edge and inside vacancies. The electronic orbitals around Mo vacancies were found to play a crucial role in determining band gap properties.
Article
Chemistry, Physical
Murat Cetin, Mesut Kirca
Summary: This study investigates the mechanical characteristics of two stable allotropes of antimonene nanotubes (SbNTs) using molecular dynamics simulations. The mechanical properties and deformation mechanisms of SbNTs were examined considering chirality, diameter, temperature, and strain rate variables. The results show that all SbNTs exhibit brittle failures with a loss of load-bearing capability. α-SbNTs and β-SbNTs show distinct anisotropic behaviors due to their different crystal structures. This study provides comprehensive insights into the mechanical behavior of antimonene nanotubes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Nanoscience & Nanotechnology
Jie Gong, Lu Li, Xiaoying Zhou, Benhu Zhou, Benliang Zhou
Summary: The study showed that specific strains can close the band gap of multilayer phosphorene nanoribbons, leading to the appearance of peaks. The band gaps of all APNRs are linearly dependent on the strain, but four layer APNRs are most sensitive to it.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Engineering, Electrical & Electronic
Somayeh Behzad, Raad Chegel
Summary: Using first-principles calculations, the structural, electronic, and optical properties of two-dimensional germanium selenide (GeSe) with puckered and buckled structures were investigated. It was found that applying biaxial strain significantly affected the electronic properties of both materials, and they exhibited wide light absorption ranges in the visible spectrum.
JOURNAL OF ELECTRONIC MATERIALS
(2022)
Article
Physics, Applied
Muhammad Yusuf Hakim Widianto, Aflah Zaharo, Nuning Anugrah Putri Namari, Mineo Saito
Summary: In this study, we systematically investigate the geometries and band structures of two-dimensional group-V bilayer materials, such as phosphorene, arsenene, and antimonene. We find that AB stacking structures have the largest band gaps and are the most energetically stable, with novel band structures observed along the entire Brillouin zone edges. Additionally, the characteristics of the band structures depend on the space group of each stacking structure, and the interlayer interaction-induced band splits are small and increase with heavier atoms.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2021)
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, Multidisciplinary
P. T. Linh Tran, Nguyen V. Hieu, Hoi Bui D, Q. Nguyen Cuong, Nguyen N. Hieu
Summary: In this work, novel two-dimensional Janus XCrSiN2 (X = S, Se, and Te) single-layers were proposed and their crystal structure, electronic properties, and carrier mobility were investigated using a first-principles method. The X-Cr-SiN2 single-layers were constructed by replacing the N-Si-N atomic layer on one side with chalcogen atoms (S, Se, or Te). The Janus XCrSiN2 single-layers exhibited energetically stability, small bandgap, and highly directional isotropy. The spin-orbit coupling had insignificant effects on their electronic properties, and an external electric field and strain could adjust their electronic features. The proposed Janus XCrSiN2 could be potential candidates for various applications, especially in nanoscale electronic devices.
NANOSCALE ADVANCES
(2023)