The structural, electrical, and magnetic properties of armchair black phosphorene nanoribbons (APNRs) edge-functionalized by transitional metal (TM) elements V, Cr, and Mn were studied by the density functional theory combined with the non-equilibrium Green's function. Spin-polarized edge states introduce great varieties to the electronic structures of TM-APNRs. For APNRs with Mn-stitched edge, their band structures exhibit half-semiconductor electrical properties in the ferromagnetic state. A transverse electric field can then make the Mn-APNRs metallic by shifting the conduction bands of edge states via the Stark effect. The Mn/Cr-APNR heterojunction may be used to fabricate spin p-n diode where strong rectification acts only on one spin.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6486942 | PMC |
| http://dx.doi.org/10.1186/s11671-019-2971-5 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Atomistic Study on the Mechanical Properties of HOP-Graphene Under Variable Strain, Temperature, and Defect Conditions.
Nanomaterials (Basel)
December 2024
Institute of Manufacturing Engineering, Huaqiao University, Xiamen 361021, China.
HOP-graphene is a graphene structural derivative consisting of 5-, 6-, and 8-membered carbon rings with distinctive electrical properties. This paper presents a systematic investigation of the effects of varying sizes, strain rates, temperatures, and defects on the mechanical properties of HOP-graphene, utilizing molecular dynamics simulations. The results revealed that Young's modulus of HOP-graphene in the armchair direction is 21.
View Article and Find Full Text PDFImproving the Performance of Arsenene Nanoribbon Gate-All-Around Tunnel Field-Effect Transistors Using H Defects.
Nanomaterials (Basel)
December 2024
State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China.
We systematically study the transport properties of arsenene nanoribbon tunneling field-effect transistors (TFETs) along the armchair directions using first-principles calculations based on density functional theory combined with the non-equilibrium Green's function approach. The pristine nanoribbon TFET devices with and without underlap (UL) exhibit poor performance. Introducing a H defect in the left UL region between the source and channel can drastically enhance the ON-state currents and reduce the SS to below 60 mV/decade.
View Article and Find Full Text PDFStrained Mechanical and Fracture Analyses of Armchair-Chiral-Zigzag-Based Carbon Nanotubes Using Molecular Dynamics Simulations.
ACS Omega
December 2024
Petroleum and Chemical Engineering Department, College of Engineering, Sultan Qaboos University, Muscat 123, Oman.
Carbon nanotubes (CNTs) have emerged as one of the most capable and interesting materials in recent decades and have extraordinary mechanical properties (MPs) and resourceful applications in bioengineering and medicine. Equilibrium molecular dynamics simulations have been performed to investigate the structural and MPs of armchair, chiral, and semiconducting and metallic zigzag single-walled CNTs (SWCNTs) under varying temperature (K) and compressive and tensile strains ±γ (%) with reactive bond-order potential. New results elaborate on the buckling and deformation mechanisms of the SWCNTs through deep analyses of density profiles, radial distribution functions, structural visualizations, and stress-strain interactions.
View Article and Find Full Text PDFImpact of grain boundaries on the electronic properties and Schottky barrier height in MoS@Au heterojunctions.
Phys Chem Chem Phys
January 2025
Institute of High Performance Computing (IHPC), Agency for Science, Technology and Research (A*STAR), 1 Fusionopolis Way, #16-16 Connexis, Singapore, 138632, Republic of Singapore.
Using density functional theory (DFT) calculations we thoroughly explored the influence of grain boundaries (GBs) in monolayer MoS composed of S-polar (S5|7), Mo-polar (Mo5|7), and (4|8) edge dislocation, as well as an edge dislocation-double S vacancy complex (S4|6), and a dislocation-double S interstitial complex (S6|8), respectively, on the electronic properties of MoS and the Schottky barrier height (SBH) in MoS@Au heterojunctions. Our findings demonstrate that GBs formed by edge dislocations can significantly reduce the SBH in defect-free MoS, with the strongest effect for zigzag (4|8) GBs (-20% reduction) and the weakest for armchair (5|7) GBs (-10% reduction). In addition, a larger tilt angle in the GBs leads to a more pronounced decrease in the SBH, suggesting that the modulation of SBH in the MoS@Au heterostructure and analogous systems can be accomplished by GB engineering.
View Article and Find Full Text PDFTopological states in finite graphene nanoribbons tuned by electric fields.
J Phys Condens Matter
December 2024
Department of Electrical Engineering and Department of Physics, National Central University, Chungli 32001, Taiwan.
Article Synopsis
- * We observe a blue Stark shift in energy levels for formal topological states, while the interface states exhibit an oscillatory Stark shift around the Fermi level.
- * Our findings highlight the impact of the Stark effect on transmission coefficients and suggest that electric fields can control coupling strength in topological interface states, offering insights for future electronic devices and quantum technologies.
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!