Abstract:We investigate the size dependence of geometric structure and elastic properties of phosphorene nanotubes (PNTs) with armchair and zigzag forms, by using ab initio periodic quantum chemical method combining with the linear combination of atomic orbitals. Nanotubes are constructed by rolling up the non‐planar honeycomb (010) two‐dimensional conventional monolayer. To explain the strength of bonding between P atoms, the bending stiffness and the amount of charge transfer have been calculated. We obtained differe… Show more
“…Then both of them will approach the value obtained for the blue P sheets when the tube radius larger than 13 Å. Similar to the blue PNTs, the effect of tube stiffing with increasing radius is also found in black PNTs, AlN nanotubes and ZnO nanotubes with small radius 24,39,40 .Figure 5The dependence of Young’s modulus for PNTs on radius.…”
Section: Resultssupporting
confidence: 56%
“…7. Interestingly, the band gap of blue PNTs are larger than black PNTs with the same radius 24 . When the radius is small, the band gap of zigzag blue PNTs rise sharply with the increase of radius.…”
Section: Resultsmentioning
confidence: 94%
“…32 ref. 24 ref. 25 refs 3,4 r 1 [Å]2.302.272.262.221.42 r 2 [Å]2.302.272.312.261.42 d [Å]1.271.242.172.510α [°]92.5892.8895.9095.9120 E g [eV]2.071.940.9~1Semimetalσ ac (σ zz )0.1140.22 (0.76)0.16 Y ac ( Y zz ) [GPa]13643.5 (176.5)1100 C [J·m −2 ]439445335The bond lengths ( r 1, r 2), puckered-layer distance ( d ), and bond angle (α) of the relaxed blue P monolayer are described in Fig.…”
Because of the flexibility band structure, the nanotubes based on the (001) two-dimensional monolayer of
β
-P are expected to be a promising candidate for electronic and optical applications. By density functional theory calculations, it could be investigated the structural stability of single-wall armchair and zigzag blue phosphorus nanotubes. The formation energy, structure parameter, Young’s modulus, radial Poisson’s ratio, band gap and static electronic polarizabilities for the two types of nanotubes are computed and analyzed as functions of the tube radius and axial strain. The properties of armchair and zigzag nanotubes are almost the same, and isotropy is observed for radius up to 13 Å. Furthermore, the band gaps are sensitive to the effects of axial strain.
“…Then both of them will approach the value obtained for the blue P sheets when the tube radius larger than 13 Å. Similar to the blue PNTs, the effect of tube stiffing with increasing radius is also found in black PNTs, AlN nanotubes and ZnO nanotubes with small radius 24,39,40 .Figure 5The dependence of Young’s modulus for PNTs on radius.…”
Section: Resultssupporting
confidence: 56%
“…7. Interestingly, the band gap of blue PNTs are larger than black PNTs with the same radius 24 . When the radius is small, the band gap of zigzag blue PNTs rise sharply with the increase of radius.…”
Section: Resultsmentioning
confidence: 94%
“…32 ref. 24 ref. 25 refs 3,4 r 1 [Å]2.302.272.262.221.42 r 2 [Å]2.302.272.312.261.42 d [Å]1.271.242.172.510α [°]92.5892.8895.9095.9120 E g [eV]2.071.940.9~1Semimetalσ ac (σ zz )0.1140.22 (0.76)0.16 Y ac ( Y zz ) [GPa]13643.5 (176.5)1100 C [J·m −2 ]439445335The bond lengths ( r 1, r 2), puckered-layer distance ( d ), and bond angle (α) of the relaxed blue P monolayer are described in Fig.…”
Because of the flexibility band structure, the nanotubes based on the (001) two-dimensional monolayer of
β
-P are expected to be a promising candidate for electronic and optical applications. By density functional theory calculations, it could be investigated the structural stability of single-wall armchair and zigzag blue phosphorus nanotubes. The formation energy, structure parameter, Young’s modulus, radial Poisson’s ratio, band gap and static electronic polarizabilities for the two types of nanotubes are computed and analyzed as functions of the tube radius and axial strain. The properties of armchair and zigzag nanotubes are almost the same, and isotropy is observed for radius up to 13 Å. Furthermore, the band gaps are sensitive to the effects of axial strain.
“…the luminescence properties of SrBi 2 nb 2 o 9 materials doped with rare-earth ions have not been widely studied. Under 451 nm light excitation, Ho-doped SrBi 2 nb 2 o 9 exhibited a strong green emission centered at 545 nm due to the intra f-f transition from the excited to the ground state of Ho 3+ ions and the concentration quenching effect was observed when reaching 0.4 mol% [3]. in Sr 0.7 er x bi 2.2-x nb 2 o 9 (x = 0.0,0.4,0.6,0.8,1) opto-electro materials, er 3+ ions showed four intense emission bands peaking around 424 (violet), 444 (violet), 464 (Blue), 478 (Blue) [4].…”
HydrotHermal SyntHeSiS, impedance and optical propertieS of tm-doped SrBi 2 nb 2 o 9 ceramicS in this study, Strontium bismuth niobate (Srbi 2-x tm x nb 2 o 9 with 0 ≤ x ≤ 0.1) doped by tm was synthesized using by the hydrothermal method. the microstructure and electrical properties were mainly investigated. XRd analysis showed a single-phase orthorhombic structure for tm-doped SrBi 2 nb 2 o 9 samples. the crystallite size is anisotropic and the strain is apparently independent of tm amount. dielectric properties for doped SrBi 2 nb 2 o 9 with tm 3+ ion have the same trend discussed for the pure sample. ftir resulats showed that nbo 6 octahedral is formed, on one hand, and on the other hand, it shows that spectras for doped and undoped samples are nearly the same. the Cross-section of ceramics showed the plate-like morphology, also the distribution of the pore in ceramics are observed for all samples. tm dopants produce only minor changes in the impendence parameter values at room temperature. the luminescent (PL) properties of tm-doped SrBi 2 nb 2 o 9 ceramic powders were investigated. the optimum tm 3+ concentration for the maximum PL intensity was found to be at x = 0.075.
“…The electronic structure, optical properties, thermal properties, and stability of black phosphorous nanotubes and blue phosphorous nanotubes have been investigated recently. [28][29][30][31][32][33][34][35][36][37][38][39][40] Cao et al studied the lithium-ion storage performance of single-walled black phosphorene nanotubes (SWBPNTs), and demonstrated that black phosphorous nanotubes can be used as a potential anode material for LIB. [30] Additionally, we have studied the characteristics of lithium atoms on zigzag SWBPNTs and found that lithium atoms are easier to adsorb and diffuse inside blue phosphorous nanotubes.…”
The emergence of graphene has opened up a new research field to explore 2D materials due to its unique structure and electronic performance. A variety of 2D materials appeared immediately, such as transitionmetal dichalcogenides (MoS 2 , MoSe 2 , WS 2 , WSe 2 , etc.), [1][2][3][4][5][6] silicene, [7] germanene, [8] stanene, [9] black phosphorous, and blue phosphorous, [10][11][12] all of which have different superior electronic structure and optoelectronic properties. These materials are expected to have potential applications in field-effect transistors (FET), photocatalysis, solar cells, and electrode material for various electrochemical energy storage devices. In addition, turning 2D materials into 1D nanomaterials will open up another new field of research because they also have novel and unique structures and electronic properties. For example, after rolling 2D graphene into carbon nanotubes, it can have metallic and semiconductor properties depending on its tube diameter, chirality, and wall thickness. [13,14] The bandgap of MoS 2 nanotubes can be reduced or expanded by tensile or compressive axial strain, and MoS 2 nanotubes have potential applications as optical resonators, FETs, photocatalytic activity, gas storage, and lubricants. [15][16][17][18][19][20][21][22] With the accelerated development of miniaturization of electronic equipment, it is becoming more and more urgent to develop new available low-dimensional materials. In recent years, 2D black phosphorus with a washboard-like buckling structure and 2D blue phosphorus with a chair-like buckling structure have attracted more and more attention due to their distinctive properties, especially potential applications in ion batteries as anode materials. [23][24][25][26][27] Then, the transformation of 2D black phosphorus and blue phosphorus into 1D nanotube structures is worthy of exploration theoretically and experimentally. The electronic structure, optical properties, thermal properties, and stability of black phosphorous nanotubes and blue phosphorous nanotubes have been investigated recently. [28][29][30][31][32][33][34][35][36][37][38][39][40] Cao et al. studied the lithium-ion storage performance of single-walled black phosphorene nanotubes (SWBPNTs), and demonstrated that black phosphorous nanotubes can be used as a potential anode material for LIB. [30] Additionally, we have studied the characteristics of lithium atoms on zigzag SWBPNTs and found that lithium atoms are easier to adsorb and diffuse inside blue phosphorous nanotubes. [38] It is known that doping can effectively change the electronic structure and properties of materials, [41][42][43][44][45][46][47][48] so whether doping
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
