Article
Materials Science, Multidisciplinary
Srabanti Ghosh, Pradip Sekhar Das, Dipendu Sarkar, Sourabh Pal, Milan Kanti Naskar, Yatendra S. Chaudhary, Sunanda Dey, Chittaranjan Sinha
Summary: Solar-to-hydrogen conversion is a sustainable approach to mitigate environmental pollution and energy crisis. This study presents a strategy to extend light harvesting and achieve efficient water splitting using metal-doped ZnO nanocrystals and functionalized polypyrrole nanofibers.
ACS APPLIED POLYMER MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Xu Guo, Xing Liu, Junqing Yan, Shengzhong Frank Liu
Summary: Heterostructure catalysts are promising for photocatalytic hydrogen generation, with ZnO/ZnS/CdS and ZnO/CdS heterostructures exhibiting superior performance through heterointerface engineering. These findings contribute significantly to the development of solar-driven water splitting technology.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Yuehua Xu, Dongze Li, Qiang Zeng, He Sun, Pengfei Li
Summary: Utilizing two-dimensional heterostructures in photocatalysis can enhance solar energy conversion efficiency and solve environmental problems. This study investigates the structural and optoelectronic properties of AgBr/SiH vdW heterostructures using DFT, and finds that they have high optical absorption and adaptable band edge positions.
Article
Multidisciplinary Sciences
Sheng Wang, Seokjae Yoo, Sihan Zhao, Wenyu Zhao, Salman Kahn, Dingzhou Cui, Fanqi Wu, Lili Jiang, M. Iqbal Bakti Utama, Hongyuan Li, Shaowei Li, Alexander Zibrov, Emma Regan, Danqing Wang, Zuocheng Zhang, Kenji Watanabe, Takashi Taniguchi, Chongwu Zhou, Feng Wang
Summary: Surface plasmons in mixed-dimensional heterostructures can be highly modulated with electrostatic gating, possibly due to plasmon hybridization. The ability to modulate plasmon wavelengths and retain high figures of merit in the 1D-2D heterostructure suggests potential for diverse designs of tunable plasmonic nanodevices.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Baojun Ma, Yuying Dang, Dekang Li, Xiaoyan Wang, Keying Lin, Wei Wang, Xin Zhou, Yifan Chen, Tengfeng Xie, Xianwen Zhang, Hongxian Han
Summary: A new Yin-Yang hybrid co-catalyst has been proposed for efficient water splitting, showing higher activity compared to traditional spatially separated dual co-catalysts. The superior performance is attributed to the adjacent spatial configuration, extra use of surface excitons, and more favorable water molecular absorption.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Physical
Zhuang Ma, Sanjun Wang, Chong Li, Fei Wang
Summary: A type-II van der Waals heterostructure composed of two-dimensional Janus monochalcogenides and C2N has been designed for photocatalytic water splitting. Under biaxial strain, the band alignment of the heterostructures can transition from type-I to type-II, with C2N/In2SeTe showing a unique type-II band alignment. The results suggest that C2N/In2SSe and C2N/In2SeTe vdW heterostructures are more suitable for photocatalytic water splitting under strain.
APPLIED SURFACE SCIENCE
(2021)
Article
Physics, Multidisciplinary
Bingyao Liu, Yu -Tian Zhang, Ruixi Qiao, Ruochen Shi, Yuehui Li, Quanlin Guo, Jiade Li, Xiaomei Li, Li Wang, Jiajie Qi, Shixuan Du, Xinguo Ren, Kaihui Liu, Peng Gao, Yu -Yang Zhang
Summary: We investigated the twist-angle-dependent coupling effects of h-BN/graphene heterostructures and found that moire potentials alter the band structure of graphene, resulting in a redshift of the intralayer transition at the M point. We also observed tunable vertical transition energies in the range of 5.1-5.6 eV due to the twisting of the Brillouin zone of h-BN relative to the graphene M point. These findings highlight the importance of considering twist-coupling effects in device fabrications and the potential of twist angles to design optoelectrical devices.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Physical
Iqtidar Ahmad, Ismail Shahid, Anwar Ali, Zilin Ruan, Cuixia Yan, Johar Ali, Lei Gao, Jinming Cai
Summary: Hydrogen generation by photocatalytic water splitting using SGaInSe(SeGaInS)/PtSe2 van der Waals (vdWs) heterostructures is explored. The heterostructures are found to be energetically, dynamically, and thermally stable, and can effectively resist electron-hole recombination with the help of a built-in electric field. The study also demonstrates that the heterostructures can achieve complete water splitting under certain strain conditions.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Nanoscience & Nanotechnology
Chang Cao, Bingqing Zhang, Shiwei Lin
Summary: Global environmental pollution and energy crisis have raised awareness for the development of environmentally friendly energy sources. ZnO photocatalysts play a key role in hydrogen generation from water splitting. However, the difficulty in preparing p-type ZnO limits its application. Doping of related elements into ZnO can introduce shallow acceptor energy levels and improve light absorption efficiency. P-type ZnO enables the construction of homojunctions and heterojunctions, enhancing photocatalytic water splitting performance. This Perspective discusses recent advances in the fabrication of p-type ZnO and highlights its benefits over n-type ZnO for photocatalytic applications.
Article
Chemistry, Physical
Mukesh Jakhar, Ashok Kumar
Summary: The β-PdSe2 monolayer has low cleavage energy, allowing for mechanical exfoliation from bulk β-PdSe2. This semiconductor monolayer with an indirect band gap of 1.96 eV is suitable for water redox reactions in a wide range of pH values.
CATALYSIS SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Jiangting Zhao, Zhuo Xiong, Junyi Wang, Yaqin Qiu, Yongchun Zhao, Pengfei Liu, Junying Zhang
Summary: In this study, a 1D/2D ZnO nanofiber/graphdiyne oxide heterojunction was designed as a photocatalyst for CO2 reduction. The difference between graphdiyne and graphdiyne oxide as co-catalysts was investigated. It was found that graphdiyne oxide had better abilities in adsorbing CO2 and enhancing light absorption compared to graphdiyne, resulting in higher CO yield in the photocatalytic reduction of CO2.
MATERIALS CHEMISTRY FRONTIERS
(2022)
Article
Materials Science, Multidisciplinary
Shu-qi Wu, Hao-yuan Song, Yu-bo Li, Shu-fang Fu, Xuan-zhang Wang
Summary: We present a tunable spin Hall effect of light (SHEL) by introducing a monolayer of graphene on hBN, and discuss the influence of different factors on this effect. These findings may lead to potential applications in nano-optical devices.
RESULTS IN PHYSICS
(2022)
Review
Materials Science, Multidisciplinary
Ping Niu, Junjing Dai, Xiaojuan Zhi, Zhonghui Xia, Shulan Wang, Li Li
Summary: Graphitic carbon nitride (GCN) has shown great potential as a photocatalyst for overall water splitting, with breakthrough progress being made in this dynamic research field. Modulating the activity of GCN can lead to more efficient photocatalytic water splitting, offering new ideas and methods for the design of advanced photocatalysts in the future.
Article
Chemistry, Physical
K. H. Yeoh, K. -H. Chew, T. L. Yoon, Y. H. R. Chang, D. S. Ong
Summary: The 2D NbSe2H/g-ZnO van der Waals heterostructure proposed in this study has potential photocatalytic activity for water splitting, efficient separation of photoexcited electrons and holes, and good thermodynamic properties, making it a promising material for photocatalysis.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Applied
Jin Quan Ng, Qingyun Wu, L. K. Ang, Yee Sin Ang
Summary: Van de Waals heterostructures (VDWH) are an emerging strategy to engineer the electronic properties of two-dimensional material systems. By investigating the synergy of MoSi2N4 with wide-bandgap 2D monolayers of GaN and ZnO, researchers found that MoSi2N4/GaN is a direct bandgap type-I VDWH, while MoSi2N4/ZnO is an indirect bandgap type-II VDWH. Modifying the band structures of these VDWHs by applying electric field or mechanical strain shows promise for ultracompact optoelectronic applications.
APPLIED PHYSICS LETTERS
(2022)
Editorial Material
Chemistry, Multidisciplinary
Guangzhao Wang, Zhaofu Zhang, Yue-Yu Zhang, Changhong Wang, Kezhen Qi
FRONTIERS IN CHEMISTRY
(2023)
Article
Physics, Applied
Jinhao Su, Zhaofu Zhang, Xuhao Wan, Wei Yu, Anyang Wang, Hongxia Zhong, John Robertson, Yuzheng Guo
Summary: By using the density functional theory and ab initio molecular dynamics simulations, this study investigates the structural, electronic, and optical properties of Sb-rich amorphous Ge3Sb6Te5. The results demonstrate that excess Sb concentration enhances the structural stability and improves the electrical and optical property contrast between crystalline and amorphous phases. These findings provide a theoretical basis for utilizing Sb-rich Ge3Sb6Te5 in prolonged service.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Chunmin Cheng, Zhaofu Zhang, Xiang Sun, Qingzhong Gui, Gai Wu, Fang Dong, Dongliang Zhang, Yuzheng Guo, Sheng Liu
Summary: Diamond electronic devices have gained attention for high power and high frequency applications. The interface between metal and diamond is crucial for device performance, with Schottky barrier heights (SBHs) playing a significant role. This study investigates metal-induced gap states (MIGS) at the diamond (111) interface using first-principles calculations. The results show larger transverse tunneling probability and smaller longitudinal tunneling probability for all diamond contact interfaces. Low work function metals such as Sc and Ti generate higher SBHs (-1.0 eV +/- 0.6 eV), while Pt and Ni have a smaller barrier height of -0.5 eV, making them suitable for low contact resistance ohmic electrodes. The calculated SBHs are consistent with experimental findings. This work provides insights into the electrical structural changes at the metal-diamond contact interface and aids in selecting suitable electrodes for high-power diamond devices.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Chengwei Hu, Lang Zhou, Xiaona Hu, Bing Lv, Zhibin Gao
Summary: In this study, the phonon transport properties of two-dimensional NaCuSe were investigated using first-principles calculations. It was found that NaCuSe exhibits low lattice thermal conductivity due to its low mean sound velocity and strong phonon anharmonicity. The weak chemical bonds caused by the filling of anti-bonding orbitals between Cu and Se atoms contribute to the low mean sound velocity. Additionally, the scattering processes were investigated, and it was revealed that NaCuSe has strong phonon anharmonicity, which could guide the discovery and design of new thermoelectric materials.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Bowen Shi, Haotian Wang, Wen Jiang, Yuan Feng, Pan Guo, Heng Gao, Zhibin Gao, Wei Ren
Summary: In this study, the physical properties of a heterobilayer composed of 2D graphene and hexagonal boron nitride (h-BN) are investigated using first-principles calculations and simulations. The binding energies, electric dipoles, and twisting angles of three stacking orders in the graphene/h-BN heterobilayer are calculated. It is found that the AB stacking structure exhibits the lowest energy. Furthermore, the electric field perpendicular to the 2D plane is found to control the dipole magnitude and polarization direction of the bilayer system. The kinetic and thermodynamic stability of graphene/h-BN heterobilayers under external electric fields are studied using Ab initio molecular dynamics (AIMD). The potential importance of graphene/h-BN heterobilayers in the field of information electronics is also proposed.
APPLIED SURFACE SCIENCE
(2023)
Review
Chemistry, Multidisciplinary
Xuhao Wan, Zeyuan Li, Wei Yu, Anyang Wang, Xue Ke, Hailing Guo, Jinhao Su, Li Li, Qingzhong Gui, Songpeng Zhao, John Robertson, Zhaofu Zhang, Yuzheng Guo
Summary: Machine learning plays a crucial role in the research of high entropy compounds (HECs). It enables modeling and analysis of HEC at both atomic and macroscopic levels, with a wide range of applications. However, accurate data collection, feature engineering, and model training are essential for building robust machine learning models.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Wei Yu, Zhaofu Zhang, Xuhao Wan, Jinhao Su, Qingzhong Gui, Hailing Guo, Hong-xia Zhong, John Robertson, Yuzheng Guo
Summary: In this study, an artificial neural network-based potential (NNP) is developed to simulate the Ge3Sb6Te5 material with over 10,000 atoms, and successfully captures the rapid transition of its crystallization process.
CHEMISTRY OF MATERIALS
(2023)
Article
Engineering, Electrical & Electronic
Qingzhong Gui, Wei Yu, Chunmin Cheng, Hailing Guo, Xiaoming Zha, John Robertson, Sheng Liu, Zhaofu Zhang, Yuzheng Guo
Summary: This study investigates the properties of hexagonal beryllium oxide/(H, O-Si)-diamond heterostructures and finds that they exhibit better performance compared to fluorine- and oxygen-terminated ones, making them a high-quality gate dielectric material for diamond devices.
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2023)
Article
Materials Science, Multidisciplinary
Ruijia Zhang, Min Li, Gai Wu, Lijie Li, Zhaofu Zhang, Kang Liang, Wei Shen
Summary: Fl-Ga2O3 is a promising material for next-generation power electronic and optoelectronic devices due to its exceptional properties. This study investigates the effects of strain engineering on the electronic properties of fl-Ga2O3, revealing that strain manipulation can induce a bandgap transition and changes in effective masses and electron mobility. These findings provide important insights for utilizing strain engineering as a powerful tool for modulating fl-Ga2O3's electronic properties.
RESULTS IN PHYSICS
(2023)
Proceedings Paper
Engineering, Electrical & Electronic
John Robertson, Zhaofu Zhang, Jiaqi Chen, Yuzheng Guo
Summary: We find that Moire lattices between metal contacts and n-type MoS2 or ambipolar WSe2 layers prefer physisorptive sites with weaker Fermi level pinning rather than chemisorptive sites. This leads to a sharp difference in the Schottky pinning factor, S. S for physisorbed interfaces is around 0.36, while S is strongly pinned at 0.21 for chemisorbed sites. This explains the observed experimental results for In, Ag, and Pd contacts.
2023 INTERNATIONAL VLSI SYMPOSIUM ON TECHNOLOGY, SYSTEMS AND APPLICATIONS, VLSI-TSA/VLSI-DAT
(2023)
Article
Chemistry, Physical
Tingxia Zhou, Xiaomei Wu, Tianqi Deng, Haoyuan Li, Zhibin Gao, Wen Shi
Summary: Recently, two-dimensional covalent organic framework-based materials have shown promising performance for potential thermoelectric applications. However, the systematic atomistic design strategies for enhancing the thermoelectric properties of these materials remain a challenging task. In this study, using ab initio computations on 17 representative two-dimensional covalent organic frameworks, an atomistic understanding is established to uncover the complex correlation between macroscopic thermoelectric properties, nontrivial transport processes, and basic chemical structures, and general materials design guidelines are presented. The study reveals that the ratio of contributions from linker and knot parts to the valence bands can serve as a strong predictor of the thermoelectric performance of covalent organic frameworks.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Materials Science, Multidisciplinary
Zhenxu Lin, Anyang Wang, Rui Huang, Haixia Wu, Jie Song, Zewen Lin, Dejian Hou, Zhaofu Zhang, Yuzheng Guo, Sheng Lan
Summary: In this study, efficient emission of self-trapped excitons (STEs) in Mn2+-doped Cs4SnBr6 was achieved, leading to an improved photoluminescence quantum yield and thermal stability. Experimental and computational results showed that Mn2+ doping induced distortion of [SnBr6](4-) octahedra, enhancing the electron-phonon coupling and binding energies of STEs, thereby significantly enhancing the emission intensity. The color tuning mechanism of Mn2+-doped Cs4SnBr6 was verified through time-resolved and temperature-dependent photoluminescence measurements. When assembled into commercial UV-LED chips, Mn2+-doped Cs4SnBr6 exhibited strong white light emission with a color temperature of 6346 K. This research provides deep insights into the dynamics of STEs in Mn2+-doped Cs4SnBr6 and paves the way for developing white LEDs based on 0D perovskites.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Aiqing Guo, Fengli Cao, Xiaodong Qiu, Weiwei Ju, Zhibin Gao, Gang Liu
Summary: Materials with negative thermal expansion property are important in the field of two-dimensional materials. This study investigates the thermal expansion properties of a silicon monolayer in biphenylene networks and finds that it exhibits highly negative and anisotropic thermal expansion behavior. The understanding of this phenomenon is gained through analyzing Gruneisen parameters and elastic compliance.
Article
Physics, Applied
Zhanpeng Sun, Zijun Qi, Kang Liang, Xiang Sun, Zhaofu Zhang, Lijie Li, Qijun Wang, Guoqing Zhang, Gai Wu, Wei Shen
Summary: Ga2O3 is a semiconductor with a wide range of crystal configurations that holds potential for various applications, particularly in power electronics and ultraviolet optoelectronics. A new interatomic potential based on neural networks has been developed for Ga2O3, offering the advantages of lower computational requirements compared to density functional theory while maintaining high accuracy in predicting the thermal conductivity of Ga2O3 polymorphs. It has been discovered that low-frequency phonons significantly contribute to thermal conductivity in Ga2O3, and factors such as low symmetry and high atomic number can negatively impact the material's thermal conductivity. This study proposes a scheme for accurately predicting Ga2O3's thermal conductivity and successfully achieves relatively accurate results for epsilon-Ga2O3, providing an atomic-scale perspective on the differences in thermal conductivity among alpha, beta, and epsilon-Ga2O3.
APPLIED PHYSICS LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Xiangyu Wu, Zhiyang Xie, Yu Zhang, Xuefei Liu, Jinshun Bi, Wentao Wang, Zhaofu Zhang, Ruyue Cao
Summary: Functional electrical devices based on 2D metal-semiconductor van der Waals heterostructures (vdWHs) comprised of graphene and alpha-Ga2O3 were investigated. The electrical characteristics, contact behavior, and optical performance were studied. The results showed that strain and electric fields can regulate the band alignment between the two substances, achieving different contact types. Additionally, the vdWHs exhibited higher optical absorption compared to isolated alpha-Ga2O3 monolayers, making them suitable for electrical and optoelectronic device applications.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
