Zhiguo Wang

Nanchang University

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Fei Gao

University of Michigan–Ann Arbor

Yongqing Fu

Northumbria University

Xiaotao Zu

University of Electronic Science and Technology of China

Zhijie Li

University of Electronic Science and Technology of China

William J. Weber

University of Tennessee at Knoxville

Aijian Huang

Tsinghua University

Wenwu Shi

Shenzhen Institute of Information Technology

Xinhai Li

Institute of Crop Sciences

Guangqiang Yin

University of Electronic Science and Technology of China

Guangqiang Yin

University of Electronic Science and Technology of China

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University of Electronic Science and Technology of China

163

Chinese Academy of Sciences

133

University of Chinese Academy of Sciences

Tsinghua University

Sichuan University

Chengdu University

Central South University

University of Science and Technology of China

Shanghai Jiao Tong University

Peking University

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Density functional theory study of diffusion of lithium in Li–Sn alloys

Journal of Materials Science (2015)

Jianjian Shi Zhiguo Wang Yongqing Fu

10.1007/s10853-015-9639-z

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Citations (29)

Density Functional Theory Study on the Hydrogen Evolution Reaction in the S-rich SnS2 Nanosheets

Electrocatalysis (2020)

Yongxiu Sun Zhiguo Wang

Stoichiometry

Inert

10.1007/s12678-020-00618-7

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Citations (18)

Optical Properties and Photocatalytic Applications of Two-Dimensional Janus Group-III Monochalcogenides

The Journal of Physical Chemistry C (2019)

Aijian Huang Wenwu Shi Zhiguo Wang

Photocatalytic water splitting has received much attention for the production of renewable hydrogen from water, and two-dimensional (2D) materials show great potential for use as efficient photocatalysts. In this paper, the stabilities and electronic and optical properties of Janus group-III monochalcogenide M2XY (M = Ga and In and X/Y = S, Se, and Te) monolayers were investigated using first-principles calculations. The band gaps of the Janus M2XY monolayers are in the range of 1.54–2.98 eV, which satisfies the minimum band gap requirement of photocatalysts for overall water splitting. Indirect-to-direct band gap transitions occur in the M2XTe (M = Ga and In and X = S and Se) monolayers. These transitions were induced by the valence band maximum at the Γ point, being composed of the px and py orbitals of the M and Y atoms in M2XTe instead of the pz orbitals of the M and X atoms in the MX and other M2XY monolayers. The Janus M2XY monolayers have a considerable optical absorption coefficient (∼3 × 104/cm) in the visible light region and an even larger absorption coefficient (∼105/cm) in the near ultraviolet region. This study not only highlights the efficient photocatalytic performance of the 2D MX and M2XY monolayers but also provides an approach for tuning the band structures of 2D photocatalysts by forming Janus structures.

Photocatalytic water splitting

10.1021/acs.jpcc.8b12450

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Citations (165)

Electric field enhanced adsorption and diffusion of adatoms in MoS2 monolayer

Materials Chemistry and Physics (2016)

Wenwu Shi Zhiguo Wang Zhijie Li Yongqing Fu

10.1016/j.matchemphys.2016.08.043

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Citations (36)

Electronic Properties of MTe₂/AsI₃(M=Mo and W) Van der Waals Heterostructures

MATEC Web of Conferences (2023)

Zi-Xiang Liu Zhiguo Wang

Two dimensional (2D) materials with unique physical or chemical prperties has triggered worldwide interest in the fields of material science, condensed matter physics, and devices physics. Vertically stacking different 2D materials enables the creation of a large variety of van der Waals heterostructures. The van der Waals heterostructures robust the merits of the 2D materials electronic prperties. Using density functional theory calculations, the electronic structure of MTe 2 /AsI 3 (M=Mo and W) Van der Waals heterostructures are investigated in this work. The results show by stacking MTe2(M=Mo and W) and AsI3 vertically, a strongly binding vdW heterostructure with a type-II band alignment can be formed, which gives expectation of high multifunctional electronic performance. This theoretical study provides vital insights of 2D materials and their heterostructures which could be potential candidates for future nanoelectronic applications.

10.1051/matecconf/202338001011

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First principles prediction of nitrogen-doped carbon nanotubes as a high-performance cathode for Li–S batteries

RSC Advances (2013)

Zhiguo Wang Xinyue Niu Jie Xiao Chongmin Wang Jun Liu

The insulating nature of sulfur and the solubility of polysulfide in an organic electrolyte are two main factors that limit the application of lithium sulfur (Li–S) battery systems. Enhancement of Li conductivity, identification of a strong adsorption agent for polysulfides and the improvement of the whole sulfur-based electrode are of great technological importance. The diffusion of Li atoms in the outer-wall, inner-wall and inter-wall spaces in nitrogen-doped double-walled carbon nanotubes (CNTs) and penetrations of Li and S atoms through the walls are studied using density functional theory. We find that N-doping does not alter the diffusion behavior of Li atoms throughout the CNTs, but the energy barrier for Li atoms to penetrate the wall is greatly decreased by N-doping (from ∼9.0 eV to ∼1.0 eV). On the other hand, the energy barrier for S atoms to penetrate the wall remains very high, which is caused by the formation of chemical bonds between S and nearby N atoms. The results indicate that Li atoms are able to diffuse freely, whereas S atoms can be encapsulated inside the N-doped CNTs, suggesting that the N-doped CNTs can be potentially used in high performance Li–S batteries.

Polysulfide

Carbon fibers

10.1039/c3ra41333k

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Citations (49)

Physical Properties of GaN Nanotubes as Revealed by Computer Simulation

Springer eBooks (2008)

Zhiguo Wang Fei Gao Xiaotao Zu William J. Weber

Wurtzite crystal structure

Phonon scattering

10.1007/978-0-387-74132-1_5

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Citations (3)

Density functional theory analysis of surface structures of spinel LiNi0.5Mn1.5O4 cathode materials

Journal of Materials Science (2016)

Jianjian Shi Zhiguo Wang Yongqing Fu

Tetrahedron

10.1007/s10853-016-0357-y

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Citations (9)

Enhanced piezo-catalysis in ZnO rods with built-in nanopores

Journal of Advanced Ceramics (2023)

Ting Li Wenjin Hu Changxin Tang Zihao Zhou Zhiguo Wang

Strategies to improve the efficiency of piezoelectric catalysis have long focused on piezo-optical coupling and the construction of heterojunctions. However, it is a challenge to reinforce the performance of piezoelectric catalysis in a single material. Herein the built-in nanopores in single-crystal ZnO rods are employed to form stress to intensify the piezo-catalytic efficiency. The piezo-catalytic efficiency of ZnO rods with built-in nanopores (holey ZnO NRs) for degrading dyes was about 1.7 times that of ZnO rods without built-in nanopores (ZnO NRs). The X-ray diffraction and Raman peaks of holey ZnO NRs appeared blue-shifted in comparison to ZnO NRs, uncovering the existence of tensile stress in holey ZnO NRs. The piezoelectric coefficient d₃₃ of holey ZnO NRs increased by 1.92 times, triggering the amplification of piezoelectric catalytic property. Additionally, the piezoelectric current, carrier lifetime, and diffusion length of holey ZnO NRs were larger than that of ZnO NRs, respectively. These factors all contribute to the enhanced piezoelectric catalytic efficiency of holey ZnO NRs. This work demonstrates that the method of induced stress with built-in nanopores is a promising strategy for improving the piezoelectric catalytic efficiency of single-crystal ZnO rods.

Rod

Nanopore

Crystal (programming language)

10.26599/jac.2023.9220819

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Citations (8)

2H → 1T′ phase transformation in Janus monolayer MoSSe and MoSTe: an efficient hole injection contact for 2H-MoS₂

Journal of Materials Chemistry C (2018)

Zhiguo Wang

A p-type contact for 2H-MoS₂ monolayer-based nano-devices through phase engineering.

10.1039/c8tc04951c

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Citations (42)