Bao Zhu

Bio: Bao Zhu is an academic researcher from Guilin University of Electronic Technology. The author has contributed to research in topics: Heterojunction & Photocatalytic water splitting. The author has an hindex of 3, co-authored 12 publications receiving 19 citations. Previous affiliations of Bao Zhu include Chongqing University.

Giant Piezoelectricity of Janus M₂SeX (M = Ge, Sn; X = S, Te) Monolayers

Abstract: It is found that many two-dimensional materials are easy to obtain out-of-plane piezoelectric properties because of their Janus structure Here, based on the monolayer GeSe and SnSe, we study the electronic structure and piezoelectricity of the Janus M2SeX (M=Ge, Sn; X=S, Te) monolayers Due to the lack of inversion symmetry and mirror symmetry, as well as flexible mechanical properties, the 2D Janus M2SeX monolayers have large in-plane piezoelectric coefficients d11 (up to 34508pm/V) and out-of-plane piezoelectric coefficients d31 (up to 383pm/V) All energy band structures of two-dimensional (2D) Janus M2SeX monolayers show indirect bandgap and Zeeman-type spin splitting after considering spin orbit coupling (SOC) The lack of mirror symmetry leads to out-of-plane spin polarization In addition, the calculation based on the deformation potential theory shows that the 2D Janus M2SeX monolayers have high carrier mobility The large piezoelectric properties and high carrier mobility show the application potential of 2D Janus M2SeX monolayers in flexible electronic devices and piezoelectric devices

Piezoelectricity of Janus Sb2Se2Te monolayers: A first-principles study

Abstract: There are few studies on two-dimensional (2D) piezoelectric materials with polyatomic thickness at the present stage. The 2D materials with a thickness of 5 atoms were investigated on the piezoelectric effect of Sb2Se2Te, Sb2Te2Se, and three structures of SbAsSe2Te monolayers. The calculated piezoelectric coefficient d31 of Sb2Te2Se is 1.72 pm/V and is higher than that of the other four 2D piezoelectric materials. Compared with other 2D piezoelectric materials, the out-of-plane piezoelectric properties of 2D Janus Sb2Te2Se show great advantages. Density functional perturbation theory was employed to calculate the piezoelectric tensors. The charge density distribution was calculated to explain the polarization and chemical bonds. The electrostatic potential energy was calculated to reveal the polarization phenomenon. Our works imply that 2D Janus Sb2Te2Se monolayer have potential applications in flexible electronics and piezoelectric devices.

Monolayer Janus Te2Se-based gas sensor to detect SO2 and NOx: a first-principles study

Abstract: In this study, the adsorption of gas molecules, such as O2, NH3, CO, CO2, H2O, NOx (x = 1, 2) and SO2, on Janus Te2Se monolayer has been investigated by means of density functional theory (DFT) calculations. We show that Janus Te2Se monolayer is preferable for SO2 and NOx molecules with suitable adsorption strength and apparent charge transfers. We further calculated the current-voltage (I-V) curves using the nonequilibrium Green's function (NEGF) method. The transport feature exhibits distinct responses with a dramatic change of I-V curves before and after NOx (SO2) adsorption on Janus Te2Se. Thus, we predict that Janus Te2Se could be a promising candidate for SO2 and NOx sensors with high selectivity and sensitivity. Moreover, the effect of strain on the gas/substrate adsorption systems was also studied, implying that the strained Janus Te2Se monolayer could enhance the sensitivity and selectivity to SO2 and NO2. The adsorbed SO2 and NO2 on Janus Te2Se could escape by releasing the applied strain, which indicates that the capture process is reversible. Our study widens the application of Janus Te2Se not only as piezoelectric materials, but also as a potential gas sensor or capturer of SO2 and NOx with high sensitivity and selectivity.

Direct Z-Scheme Water Splitting Photocatalyst Based on Two-Dimensional Van Der Waals Heterostructures

Abstract: Mimicking the natural photosynthesis in plants, Z-scheme water splitting is a promising strategy to improve photocatalytic activity. Searching for the direct Z-scheme photocatalysts is urgent and the crucial factor for the photocatalytic efficiency is the photogenerated electron-hole ( e-h) recombination rate at the interface of two photosystems. In this report, based on time-dependent ab initio nonadiabatic molecular dynamics (NAMD) investigation, we first report a two-dimensional (2D) metal-free van der Waals (vdW) heterostructure consisting of monolayer BCN and C2N as a promising candidate for direct Z-scheme photocatalysts for water splitting. It is shown that the time scale of e-h recombination of BCN/C2N is within 2 ps. Among such e-h recombination events, more than 85% are through the e-h recombination at the interface. NAMD simulations based on frozen phonon method prove that such an ultrafast interlayer e-h recombination is assisted by intralayer optical phonon modes and the interlayer shear phonon mode induced by vdW interaction. In these crucial phonon modes, the interlayer relative movements which are lacking in traditional heterostructures with strong interactions, yet exist generally in various 2D vdW heterostructures, are significant. Our results prove that the 2D vdW heterostructure family is convincing for a new type of direct Z-scheme photocatalysts searching.

A Review on MXene Synthesis, Stability, and Photocatalytic Applications.

Abstract: Photocatalytic water splitting, CO2 reduction, and pollutant degradation have emerged as promising strategies to remedy the existing environmental and energy crises. However, grafting of expensive and less abundant noble-metal cocatalysts on photocatalyst materials is a mandatory practice to achieve enhanced photocatalytic performance owing to the ability of the cocatalysts to extract electrons efficiently from the photocatalyst and enable rapid/enhanced catalytic reaction. Hence, developing highly efficient, inexpensive, and noble-metal-free cocatalysts composed of earth-abundant elements is considered as a noteworthy step toward considering photocatalysis as a more economical strategy. Recently, MXenes (two-dimensional (2D) transition-metal carbides, nitrides, and carbonitrides) have shown huge potential as alternatives for noble-metal cocatalysts. MXenes have several excellent properties, including atomically thin 2D morphology, metallic electrical conductivity, hydrophilic surface, and high specific surface area. In addition, they exhibit Gibbs free energy of intermediate H atom adsorption as close to zero and less than that of a commercial Pt-based cocatalyst, a Fermi level position above the H2 generation potential, and an excellent ability to capture and activate CO2 molecules. Therefore, there is a growing interest in MXene-based photocatalyst materials for various photocatalytic events. In this review, we focus on the recent advances in the synthesis of MXenes with 2D and 0D morphologies, the stability of MXenes, and MXene-based photocatalysts for H2 evolution, CO2 reduction, and pollutant degradation. The existing challenges and the possible future directions to enhance the photocatalytic performance of MXene-based photocatalysts are also discussed.

Electronic and Optical Properties of Atomic-Scale Heterostructure Based on MXene and MN (M = Al, Ga): A DFT Investigation.

Abstract: After the discovery of graphene, a lot of research has been conducted on two-dimensional (2D) materials. In order to increase the performance of 2D materials and expand their applications, two different layered materials are usually combined by van der Waals (vdW) interactions to form a heterostructure. In this work, based on first-principles calculation, some charming properties of the heterostructure constructed by Hf2CO2, AlN and GaN are addressed. The results show that Hf2CO2/AlN and Hf2CO2/GaN vdW heterostructures can keep their original band structure shape and have strong thermal stability at 300 K. In addition, the Hf2CO2/MN heterostructure has I-type band alignment structure, which can be used as a promising light-emitting device material. The charge transfer between the Hf2CO2 and AlN (or GaN) monolayers is 0.1513 (or 0.0414) |e|. The potential of Hf2CO2/AlN and Hf2CO2/GaN vdW heterostructures decreases by 6.445 eV and 3.752 eV, respectively, across the interface. Furthermore, both Hf2CO2/AlN and Hf2CO2/GaN heterostructures have remarkable optical absorption capacity, which further shows the application prospect of the Hf2CO2/MN heterostructure. The study of this work provides theoretical guidance for the design of heterostructures for use as photocatalytic and photovoltaic devices.

Engineering 2D Materials for Photocatalytic Water-Splitting from a Theoretical Perspective

Abstract: Splitting of water with the help of photocatalysts has gained a strong interest in the scientific community for producing clean energy, thus requiring novel semiconductor materials to achieve high-yield hydrogen production. The emergence of 2D nanoscale materials with remarkable electronic and optical properties has received much attention in this field. Owing to the recent developments in high-end computation and advanced electronic structure theories, first principles studies offer powerful tools to screen photocatalytic systems reliably and efficiently. This review is organized to highlight the essential properties of 2D photocatalysts and the recent advances in the theoretical engineering of 2D materials for the improvement in photocatalytic overall water-splitting. The advancement in the strategies including (i) single-atom catalysts, (ii) defect engineering, (iii) strain engineering, (iv) Janus structures, (v) type-II heterostructures (vi) Z-scheme heterostructures (vii) multilayer configurations (viii) edge-modification in nanoribbons and (ix) the effect of pH in overall water-splitting are summarized to improve the existing problems for a photocatalytic catalytic reaction such as overcoming large overpotential to trigger the water-splitting reactions without using cocatalysts. This review could serve as a bridge between theoretical and experimental research on next-generation 2D photocatalysts.