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Zou, Xiaolong

Publications and source records attributed to Zou, Xiaolong.

9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Anisotropic moiré optical transitions in twisted monolayer/bilayer phosphorene heterostructures

Moiré superlattices of van der Waals heterostructures provide a powerful way to engineer electronic structures of two-dimensional materials. Many novel quantum phenomena have emerged in graphene and transition metal dichalcogenide moiré systems. Twisted phosphorene offers another attractive system to explore moiré physics because phosphorene features an anisotropic rectangular lattice, different from isotropic hexagonal lattices previously reported. Here we report emerging anisotropic moiré optical transitions in twisted monolayer/bilayer phosphorenes. The optical resonances in phosphorene moiré superlattice depend sensitively on twist angle and are completely different from those in the constitute monolayer and bilayer phosphorene even for a twist angle as large as 19°. Our calculations reveal that the Γ-point direct bandgap and the rectangular lattice of phosphorene give rise to the remarkably strong moiré physics in large-twist-angle phosphorene heterostructures. This work highlights fresh opportunities to explore moiré physics in phosphorene and other van der Waals heterostructures with different lattice configurations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spontaneous self-intercalation of copper atoms into transition metal dichalcogenides

Intercalated transition metal dichalcogenides (TMDs) have attracted substantial interest due to their exciting electronic properties. Here, we report a unique approach where copper (Cu) atoms from bulk Cu solid intercalate spontaneously into van der Waals (vdW) gaps of group IV and V layered TMDs at room temperature and atmospheric pressure. This distinctive phenomenon is used to develop a strategy to synthesize Cu species–intercalated layered TMD compounds. A series of Cu-intercalated 2H-NbS 2 compounds were obtained with homogeneous distribution of Cu intercalates in the form of monovalent Cu (I), occupying the tetrahedral sites coordinated by S atoms within the interlayer space of NbS 2 . The Fermi level of NbS 2 shifts up because of the intercalation of Cu, resulting in the improvement of electrical conductivity in the z-direction. On the other hand, intercalation of Cu into vdW gaps of NbS 2 systematically suppresses the superconducting transition temperature (T c ) and superconducting volume fraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Self‐Assembly of Large‐Area 2D Polycrystalline Transition Metal Carbides for Hydrogen Electrocatalysis

Abstract Low‐dimensional (0/1/2 dimension) transition metal carbides (TMCs) possess intriguing electrical, mechanical, and electrochemical properties, and they serve as convenient supports for transition metal catalysts. Large‐area single‐crystalline 2D TMC sheets are generally prepared by exfoliating MXene sheets from MAX phases. Here, a versatile bottom‐up method is reported for preparing ultrathin TMC sheets (≈10 nm in thickness and >100 μm in lateral size) with metal nanoparticle decoration. A gelatin hydrogel is employed as a scaffold to coordinate metal ions (Mo 5+ , W 6+ , Co 2+ ), resulting in ultrathin‐film morphologies of diverse TMC sheets. Carbonization of the scaffold at 600 °C presents a facile route to the corresponding MoC x , WC x , CoC x , and to metal‐rich hybrids (Mo 2− x W x C and W/Mo 2 C–Co). Among these materials, the Mo 2 C–Co hybrid provides excellent hydrogen evolution reaction (HER) efficiency (Tafel slope of 39 mV dec −1 and 48 mVj = 10 mA cm‐2 in overpotential in 0.5 m H 2 SO 4 ). Such performance makes Mo 2 C–Co a viable noble‐metal‐free catalyst for the HER, and is competitive with the standard platinum on carbon support. This template‐assisted, self‐assembling, scalable, and low‐cost manufacturing process presents a new tactic to construct low‐dimensional TMCs with applications in various clean‐energy‐related fields.

Zang, Xining↗
DOE OSTI2015

Two-dimensional boron–nitrogen–carbon monolayers with tunable direct band gaps

The search for new candidate semiconductors with direct band gaps of ~1.4 eV has attracted significant attention, especially among the two-dimensional (2D) materials, which have become potential candidates for next-generation optoelectronics. In this work, we systematically studied 2D B x /2 N x /2 C 1– x (0 < x < 1) compounds in particular focus on the four stoichiometric B x /2 N x /2 C 1– x ( x = 2/3, 1/2, 2/5 and 1/3) using a recently developed global optimization method (CALYPSO) in conjunction with density functional theory. Furthermore, we examine more stoichiometries by the cluster expansion technique based on a hexagonal lattice. The results reveal that all monolayer B x /2 N x /2 C 1– x stoichiometries adopt a planar honeycomb character and are dynamically stable. Remarkably, electronic structural calculations show that most of B x /2 N x /2 C 1– x phases possess direct band gaps within the optical range, thereby they can potentially be used in high-efficiency conversion of solar energy to electric power, as well as in p–n junction photovoltaic modules. The present results also show that the band gaps of B x /2 N x /2 C 1– x can be widely tuned within the optical range by changing the concentration of carbon, thus allowing the fast development of band gap engineered materials in optoelectronics. These new findings may enable new approaches to the design of microelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Boron- and Nitrogen-Substituted Graphene Nanoribbons as Efficient Catalysts for Oxygen Reduction Reaction

Here, we show that nanoribbons of boron- and nitrogen-substituted graphene can be used as efficient electrocatalysts for the oxygen reduction reaction (ORR). Optimally doped graphene nanoribbons made into three-dimensional porous constructs exhibit the highest onset and half-wave potentials among the reported metal-free catalysts for this reaction and show superior performance compared to commercial Pt/C catalyst. Moreover, this catalyst possesses high kinetic current density and four-electron transfer pathway with low hydrogen peroxide yield during the reaction. Finally, first-principles calculations suggest that such excellent electrocatalytic properties originate from the abundant edges of boron- and nitrogen-codoped graphene nanoribbons, which significantly reduce the energy barriers of the rate-determining steps of the ORR reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Strain and structure heterogeneity in MoS 2 atomic layers grown by chemical vapour deposition

Monolayer molybdenum disulfide (MoS 2 ) has attracted tremendous attention due to its promising applications in high-performance field-effect transistors, phototransistors, spintronic devices, and nonlinear optics. The enhanced photoluminescence effect in monolayer MoS 2 was discovered and, as a strong tool, was employed for strain and defect analysis in MoS 2 . Recently, large-size monolayer MoS 2 has been produced by chemical vapor deposition but has not yet been fully explored. Here we systematically characterize chemical vapor deposition grown MoS 2 by PL spectroscopy and mapping, and demonstrate non-uniform strain in single-crystalline monolayer MoS 2 and strain-induced band gap engineering. We also evaluate the effective strain transferred from polymer substrates to MoS 2 by three-dimensional finite element analysis. In addition, our work demonstrates that PL mapping can be used as a non-contact approach for quick identification of grain boundaries in MoS 2 .

(​MoS2)↗
DOE OSTI2014

Ferromagnetism and topological surface states of manganese doped Bi{sub 2}Te{sub 3}: Insights from density-functional calculations

Based on first-principles calculations, the electronic, magnetic, and topological characters of manganese (Mn) doped topological insulator Bi{sub 2}Te{sub 3} were investigated. The Mn substitutionally doped Bi{sub 2}Te{sub 3}, where Mn atoms tend to be uniformly distributed, was shown to be p-type ferromagnetic, arising from hole-mediated Ruderman-Kittel-Kasuya-Yosida interaction. Mn doping leads to an intrinsic band splitting at Γ point, which is substantially different from that of nonmagnetic dopant. The topological surface state of Bi{sub 2}Te{sub 3} is indeed gapped by Mn doping; however, the bulk conductance limits the appearance of an insulating state. Moreover, the n-type doping behavior of Bi{sub 2}Te{sub 3} is derived from Mn entering into the van der Waals gap of Bi{sub 2}Te{sub 3}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗