Monolayer hexagonal boron nitride (h-BN) possesses a wide bandgap of ~6 eV. Trimming down the bandgap is technically attractive, yet poses remarkable challenges in chemistry. One strategy is to topological reform the h-BN's hexagonal structure, which involves defects or grain boundaries (GBs) engineering in the basal plane. The other way is to invite foreign atoms, such as carbon, to forge bizarre hybrid structures like hetero-junctions or semiconducting h-BNC materials. Here we successfully developed a general chemical method to synthesize these different h-BN derivatives, showcasing how the chemical structure can be manipulated with or without a graphene precursor, and the bandgap be tuned to ~2 eV, only one third of the pristine one's.
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http://dx.doi.org/10.1038/srep45584 | DOI Listing |
J Phys Chem Lett
January 2025
MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, P. R. China.
Synthesis of 2D quasi-hexagonal phase C (qHP C) has opened avenues for its application as a novel catalytic support. This study investigates the structure, stability, and anisotropic properties of Cu clusters anchored on the qHP C surface through density functional theory calculations. Our findings reveal that the Cu cluster preferentially occupies the intrinsic holes of the qHP C via one of its tetrahedral faces, resulting in enhanced stability and conductivity, with a significantly reduced band gap of 0.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
College of Chemistry, Key Laboratory of Theoretical and Computational Photochemistry, Beijing Normal University, Beijing 100875, China.
The deposition of alkali metals on oxide surfaces has garnered significant interest due to their critical role in enhancing various catalytic processes. However, the atomic-scale characterization of these structures remains elusive, owing to the complex and competing interactions among the oxygen, the alkali metals, and the metal atoms within the oxides. In this work, we grew alkali metals (Na, K, Cs) on the copper oxide films on the Cu(111) surface and found the formation of hexagonally ordered monolayer films.
View Article and Find Full Text PDFNanoscale
January 2025
Laboratory of Quantum Functional Materials Design and Application, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China.
Two-dimensional materials with a combination of a moderate bandgap, highly anisotropic carrier mobility, and a planar structure are highly desirable for nanoelectronic devices. This study predicts a planar BeP monolayer with hexagonal symmetry that meets the aforementioned desirable criteria using the CALYPSO method and first-principles calculations. Calculations of electronic properties demonstrate that the hexagonal BeP monolayer is an intrinsic semiconductor with a direct band gap of approximately 0.
View Article and Find Full Text PDFACS Nano
January 2025
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106319, Taiwan.
Edge contacts offer a significant advantage for enhancing the performance of semiconducting transition metal dichalcogenide (TMDC) devices by interfacing with the metallic contacts on the lateral side, which allows the encapsulation of all of the channel material. However, despite intense research, the fabrication of feasible electrical edge contacts to TMDCs to improve device performance remains a great challenge, as interfacial chemical characterization via conventional methods is lacking. A major bottleneck in explicitly understanding the chemical and electronic properties of the edge contact at the metal-two-dimensional (2D) semiconductor interface is the small cross section when characterizing nominally one-dimensional edge contacts.
View Article and Find Full Text PDFiScience
January 2025
School of Physics and Electronics, Shandong Normal University, Jinan 250358, China.
The quantum anomalous Hall effect (QAHE) demonstrates the potential for achieving quantized Hall resistance without the need for an external magnetic field, making it highly promising for reducing energy loss in electronic devices. Its realization and research rely heavily on precise first-principles calculations, which are essential for analyzing the electronic structures and topological properties of novel two-dimensional (2D) materials. This review article explores the theoretical progress of QAHE in 2D hexagonal monolayers with strong spin-orbit coupling and internal magnetic ordering.
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