The structure and properties of two-dimensional phosphoborane sheets were computationally investigated using Density Functional Theory calculations. The calculated phonon spectrum and band structure point to dynamic stability and allowed characterization of the predicted two-dimensional material as a direct-gap semiconductor with a band gap of ~1.5 eV. The calculation of the optical properties showed that the two-dimensional material has a relatively small absorptivity coefficient. The parameters of the mechanical properties characterize the two-dimensional phosphoborane as a relatively soft material, similar to the monolayer of MoS . Assessment of thermal stability by the method of molecular dynamics indicates sufficient stability of the predicted material, which makes it possible to observe it experimentally.
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http://dx.doi.org/10.1002/jcc.26189 | DOI Listing |
ACS Appl Mater Interfaces
January 2025
Department of Mechanical Engineering, National University of Singapore, Singapore 117575, Singapore.
The development of efficient sliding ferroelectric (FE) materials is crucial for advancing next-generation low-power nanodevices. Currently, most efforts focus on homobilayer two-dimensional materials, except for the experimentally reported heterobilayer sliding FE, MoS/WS. Here, we first screened 870 transition metal dichalcogenide (TMD) bilayer heterostructures derived from experimentally characterized monolayer TMDs and systematically investigated their sliding ferroelectric behavior across various stacking configurations using high-throughput calculations.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Applied Physics, School of Engineering Sciences, KTH Royal Institute of Technology, AlbaNova University Center, SE-10691, Stockholm, Sweden.
Non-trivial band topology along with magnetism leads to different novel quantum phases. When time-reversal symmetry is broken in three-dimensional topological insulators (TIs) through, e.g.
View Article and Find Full Text PDFAnal Methods
January 2025
School of Public Health, Guangdong Pharmaceutical University, Guangzhou 510310, PR China.
Trifluralin, a widely used dinitroaniline herbicide, poses significant toxic risks, necessitating the development of rapid detection methods for food safety. In this study, we prepared ultrathin two-dimensional triphenylamine porous organic nanosheets (TPA-PONs) through a facile liquid-phase exfoliation process. The TPA-PONs, characterized by their exceptional fluorescence properties and nanoscale thickness (1.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
School of Physics and Electrical Engineering, Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei Longzhong Laboratory, Hubei University of Arts and Science, Xiangyang, Hubei, 441053, China.
Exploring valleytronics in two-dimensional materials is of great significance for the development of advanced information devices. In this study, we investigate the valley polarization and electronic properties of V-doped 2H-phase Janus MoSeTe by using first-principles calculations. Our results reveal a remarkable valley spin splitting up to 60 meV, driven by the breaking of time-reversal symmetry due to the magnetic effect of V 3d orbitals.
View Article and Find Full Text PDFNanoscale
January 2025
Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Macau SAR 999078, China.
Two-dimensional organic-inorganic perovskites have garnered extensive interest owing to their unique structure and optoelectronic performance. However, their loose structures complicate the elucidation of mechanisms and tend to cause uncertainty and variations in experimental and calculated results. This can generally be rooted in dynamically swinging spacer molecules through two mechanisms: one is the intrinsic geometric steric effect, and the other is related to the electronic effect orbital overlapping and electronic screening.
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