arXiv subjects

Xiuyun Zhang

Publications and source records attributed to Xiuyun Zhang.

6 recordsLinked to original sources

arXiv2025

Square lattice model with staggered magnetic fluxes: zero Chern number topological states and topological flat bands

Staggered magnetic fluxes (SMF) play a crucial role in achieving Chern insulators (CIs), by which a series of CI models have been established on various lattices. In addition, SMF induced higher-order topological insulator (HOTI) in a lattice model has been reported. In this work, we propose a square lattice model with SMF. We find intracellular SMF can induce zero-Chern-number topological insulator (ZCNTI) at quarter filling which hosts topologically protected edge states characterized by the quantized polarization, in analogy to the topological state in two dimensional Su-Schrieffer-Hegger model. When lattice dimerization and intracellular SMF are introduced, there exists HOTI state at half filling. Furthermore, this model hosts topological flat band (TFB) by considering the next-nearest-neighbor hoppings. Several fractional Chern insulator states are investigated when hard-core bosons are filled into this TFB model.

cond-mat.str-el↗

arXiv2024

Second-order topological insulator in Bilayer borophene

As the novel topological states, the higher-order topological insulators have attracted great attentions in the past years. However, their realizations in realistic materials, in particular in two dimensional systems, remains the big challenge due to the lack of adequate candidates. Here, based on the first-principle calculation and tight-binding model simulations, we identify the currently \emph{existing} bilayer $α_{5}$-phase borophenes as the two-dimensional second-order topological insulators, protected by the $C_{2}$-rotational symmetry. The formation of interlayer B-B covalent bonds, stabilizing the bilayer borophenes and opening the large direct bulk gaps ($\sim 0.55-0.62$ eV) at Fermi level, plays the key roles. The second-order topology is characterized by the bulk quantized quadrupole momentum. Our results enriches the candidates for the second-order topological insulators, and also provide a way to study topological states in borophenes.

cond-mat.mtrl-sci↗

arXiv2023

Rationally Correcting Impurity Levels Positions Based on Electrostatic Potential Strategy for Photocatalytic Overall Water Splitting

Doping to induce suitable impurity levels is an effective strategy to achieve highly efficient photocatalytic overall water splitting (POWS). However, to predict the position of impurity levels, it is not enough to only depend on the projected density of states of the substituted atom in the traditional method. Herein, taking in phosphorus-doped g-C3N5 as a sample, we find that the impurity atom can change electrostatic potential gradient and polarity, then significantly affect the spatial electron density around the substituted atom, which further adjusts the impurity level position. Based on the redox potential requirement of POWS, we not only obtain suitable impurity levels, but also expand the visible light absorption range. Simultaneously, the strengthened polarity induced by doping further improve the redox ability of photogenerated carriers. Moreover, the enhanced surface dipoles obviously promote the adsorption and subsequent splitting of water molecules. Our study provides a more comprehensive view to realize accurate regulation of impurity levels in doping engineering and gives reasonable strategies for designing an excellent catalyst of POWS.

cond-mat.mtrl-sci↗

arXiv2023

Unexpectedly Spontaneous Water Dissociation on Graphene Oxide Supported by Copper Substrate

Water dissociation is of fundamental importance in scientific fields and has drawn considerable interest in diverse technological applications. However, the high activation barrier of breaking the O-H bond within the water molecule has been identified as the bottleneck, even for the water adsorbed on the graphene oxide (GO). Herein, using the density functional theory calculations, we demonstrate that the water molecule can be spontaneously dissociated on GO supported by the (111) surface of the copper substrate (Copper-GO). This process involves a proton transferring from water to the interfacial oxygen group, and a hydroxide covalently bonding to GO. Compared to that on GO, the water dissociation barrier on Copper-GO is significantly decreased to be less than or comparable to thermal fluctuations. This is ascribed to the orbital-hybridizing interaction between copper substrate and GO, which enhances the reaction activity of interfacial oxygen groups along the basal plane of GO for water dissociation. Our work provides a novel strategy to access water dissociation via the substrate-enhanced reaction activity of interfacial oxygen groups on GO and indicates that the substrate can serve as an essential key to tuning the catalytic performance of various two-dimensional material devices.

cond-mat.mtrl-sci↗

arXiv2022

Remarkably Enhanced Dynamic Oxygen Migration on Graphene Oxide Supported by Copper Substrate

The dynamic covalent properties of graphene oxide (GO) are of fundamental interest to a broad range of scientific areas and technological applications. It remains a challenge to access the feasible dynamic reactions for reversibly breaking/reforming covalent bonds of oxygen functional groups on GO, although these reactions can be induced by photonic or mechanical routes, or mediated by adsorbed water. Here, using the density functional theory calculations, we demonstrate the remarkably enhanced dynamic oxygen migration along the basal plane of GO supported by copper substrate (GO@copper), with the C-O bond breaking reaction and proton transfer between the neighboring epoxy and hydroxyl groups. Compared to that on GO, the energy barrier of oxygen migration on GO@copper is sharply reduced to be less than or comparable to thermal fluctuations, and meanwhile the crystallographic match between GO and copper substrate induces new oxygen migration paths on GO@copper. This work sheds light on the understanding of metal substrate-enhanced dynamic properties of GO, and evidences the strategy to tune the activity of two-dimension-interfacial oxygen groups for various potential applications.

cond-mat.mtrl-sci↗

arXiv2015

Silane-Catalyzed Fast Growth of Large Single-Crystalline Graphene on Hexagonal Boron Nitride

The direct growth of high-quality, large single-crystalline domains of graphene on a dielectric substrate is of vital importance for applications in electronics and optoelectronics. Traditionally, graphene domains grown on dielectrics are typically only ~1 nm with a growth rate of ~1 nm/min or less, the main reason is the lack of a catalyst. Here we show that silane, serving as a gaseous catalyst, is able to boost the graphene growth rate to ~1 um/min, thereby promoting graphene domains up to 20 um in size to be synthesized via chemical vapor deposition on hexagonal boron nitride. Hall measurements show that the mobility of the sample reaches 20,000 cm2/Vs at room temperature, which is among the best for CVD-grown graphene. Combining the advantages of both catalytic CVD and the ultra-flat dielectric substrate, gaseous catalyst-assisted CVD paves the way for synthesizing high-quality graphene for device applications while avoiding the transfer process.

cond-mat.mtrl-sci↗