Article
Chemistry, Physical
Hua Zhu, Yang Shen, Qianglong Fang, Xiaodong Yang, Liang Chen, Shiqing Xu
Summary: The 3L-Ga-GaN/MgI2 heterostructure has been found to show excellent performance in photocatalytic water splitting with suitable band alignment, acceptable band gap, and high absorption coefficient. An external strain of 6% causes a rollover in band alignment.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Huabing Shu, Xiaomei Liu
Summary: In this study, silicene/Janus Ga2STe heterobilayers were constructed by vertically stacking silicene and Janus Ga2STe monolayer, and their electronic properties and Schottky barriers were systematically investigated. The results showed that the heterobilayers were energetically favorable and dynamically stable, and the vertical strain and electric field could effectively tune the interfacial electronic properties and contact type. These findings provide useful guidance for designing high-performance Schottky nanoelectronic devices based on silicene/Janus Ga2STe heterobilayers.
SURFACES AND INTERFACES
(2022)
Article
Nanoscience & Nanotechnology
Manish Kumar Mohanta, I. S. Fathima, Amal Kishore, Abir De Sarkar
Summary: The research demonstrates that new 2D semiconductor materials, ZnTe and CdTe, with strong spin-orbit coupling and large Rashba constants, have a giant out-of-plane piezoelectric coefficient, which can be used to generate high piezo potential in spin field-effect transistors. The Rashba constants of these materials can be effectively modulated by external perturbations, and their wide band gap allows for ample room for modulation in electronic properties.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Shaowen Xu, Fanhao Jia, Guodong Zhao, Tao Hu, Shunbo Hu, Wei Ren
Summary: By using density functional theory calculations, we identified the presence of ferromagnetism orders and insulator-metal phase transition in bilayer KNbO3 and KTaO3, which can contribute to the applications of few-layer transition-metal oxide perovskites in emerging spintronics and straintronics.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Kai Wu, Jiajia Chen, Huanhuan Ma, Lingyun Wan, Wei Hu, Jinlong Yang
Summary: Spin field-effect transistors (SFETs) based on the Rashba effect have the potential to manipulate the spin of electrons electrically. This study proposes a series of 2D Rashba semiconductors with large Rashba constants, suitable for integration into nanodevices. Specifically, the 2D AIBi monolayer has the largest Rashba constant, while the 2D BiSb monolayer is a promising candidate for SFETs due to its large Rashba constant and strong electric field response.
Article
Chemistry, Physical
Zhouyu Guo, Kaige Hu, Jinnan Su, Junjie Chen, Huafeng Dong, Min Pan, Zhaogang Nie, Fugen Wu
Summary: In this study, a novel ZrS2/WTe2 vdWH with type-III band alignment is proposed and it expands the field of type-III band alignment heterostructures in 2D materials. The electronic structures of this vdWH can be adjusted by external electric field and strain. It is found that the vdWH exhibits negative differential resistance behavior under low bias voltages.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Lu Li, Hai-Tao Yan, Xiao-Hong Li, Hong-Ling Cui
Summary: This study theoretically investigates the effects of external electric field on the electronic properties and quantum capacitance of Zr2CO2 monolayer. The results show that the monolayer is stable under external electric field and undergoes an indirect-direct transition at 0.4 V/Å and a semiconductor-metal transition at 0.5 V/Å. Zr2CO2 has the potential to be a cathode material in ionic/organic systems and an anode electrode in aqueous systems.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Yang Yu, Guogang Liu, Lin Huang, Xianbo Xiao, Tong Chen
Summary: Using first principles calculations and the nonequilibrium Green's function method, the electronic structure, transport, and optical properties of WSeTe monolayer were investigated. The results demonstrate that the electronic properties can be effectively controlled by biaxial strain and electric field, leading to a transition from semiconductor to metal and a switch from indirect to direct band gap. In addition, the optical properties of WSeTe monolayer can be significantly enhanced in the visible light region under tensile and compressive strain. The findings suggest great potential for the application of WSeTe monolayer in switching and photoelectric devices.
SURFACES AND INTERFACES
(2023)
Article
Physics, Multidisciplinary
Xianghe Liu, Hua Zhang, Zhixiong Yang, Zhenhua Zhang, Xiang Fan, Huan Liu
Summary: The theoretical investigation on MoSi2P4 monolayer reveals its stable 2D nature with a direct band gap, high carrier mobility, and potential for band gap transition and semiconductor-metal transition under strain and electric field effects. These findings suggest promising applications in opto-electronic devices and photovoltaic materials.
Article
Chemistry, Physical
Y. H. Xu, Z. Q. Fan, Z. H. Zhang, T. Zhao
Summary: The theoretical study on GaAs/InSe van der Waals heterostructure reveals a typical type-II band alignment with significantly narrowed band gap, indicating great potential in developing photovoltaic materials and photo-electronic devices. The flexible controllability of electronic structure under different strains and external electric fields provides favorable conditions for design optimization.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Peiyuan Du, Yuhong Huang, Jingnan Wang, Gangqiang Zhu, Fei Ma, Jianmin Zhang, Xiumei Wei, Pengfei Hou, Jala Bib Khan
Summary: The electronic and optical properties of PC6/WS2 heterostructures modulated by strain and external electric fields have been systematically explored using density functional theory. The results show that these factors significantly impact the band gaps, band type transition, interfacial charge transfer, and light absorption of the heterostructure, providing theoretical guidance for potential applications in optoelectronic devices.
SURFACES AND INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
X. Q. Deng, R. Q. Sheng, Q. Jing
Summary: By using the first-principles method, the electronic properties of a BAs/arsenene (As) van der Waals heterostructure have been investigated, showing an intrinsic type-II band alignment with a direct band gap of 0.25 eV. The band gap can be modulated by applying vertical strain and external electric field, leading to an indirect-to-direct band gap transition and a potential semiconductor-to-metal transition under strong electric field. The heterostructure demonstrates excellent light-harvesting performance, with absorption strength primarily tunable by interlayer coupling and external electric field impacting absorption strength and edge.
Article
Optics
Le Cong Nhan, Cuong Q. Nguyen, Nguyen V. Hieu, Huynh V. Phuc, Chuong V. Nguyen, Nguyen N. Hieu, Tuan V. Vu, Hong T. T. Nguyen
Summary: The Janus Al2SSe monolayer exhibits semiconductor characteristics with an indirect band gap of 2.079 eV at equilibrium. While biaxial strain can significantly alter the band gap, the influence of an electric field on electronic and optical properties is negligible. The optical absorbance of Al2SSe is activated in the visible light region and can be enhanced by strain.
Article
Chemistry, Physical
Lixin Wang, Zhen Lin, Yukai An
Summary: The effects of strain, interlayer coupling, and electric field on the properties of layered Janus 2H-VSSe were systematically investigated, revealing stable ferromagnetic ground states and tunable properties such as valley polarization and magnetocrystalline anisotropy. The material shows intrinsic ferromagnetism and robust valley-contrasting physics, making it promising for applications in spin-valleytronics, optoelectronics, and piezoelectric sensor technology.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Crystallography
Fang Zhang, Xianqi Dai, Liangliang Shang, Wei Li
Summary: This study systematically predicts the stability and electronic structures of arsenene/WS2 vdW heterojunctions, revealing their unique band alignment properties. The band gap and alignment type of the heterostructure can be effectively tuned by electric field and strain. This research opens up new possibilities for the future application of ultrathin arsenene-based vdW heterostructures in nano- and optoelectronics.
Article
Nanoscience & Nanotechnology
Qing-Yuan Chen, Ming-Yang Liu, Chao Cao, Yao He
Article
Nanoscience & Nanotechnology
Qing-Yuan Chen, Ming-yang Liu, Chao Cao, Yao He
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2019)
Article
Nanoscience & Nanotechnology
Qing-Yuan Chen, Chao Cao, Yao He
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2019)
Article
Physics, Condensed Matter
Ming-Yang Liu, Long Gong, Qing-Yuan Chen, Wen-Zhong Li, Chao Cao, Yao He
JOURNAL OF PHYSICS-CONDENSED MATTER
(2020)
Article
Nanoscience & Nanotechnology
Qing-Yuan Chen, Ming-yang Liu, Chao Cao, Yao He
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2020)
Article
Physics, Condensed Matter
Wen-Zhong Li, Ming-Yang Liu, Long Gong, Qing-Yuan Chen, Chao Cao, Yao He
SUPERLATTICES AND MICROSTRUCTURES
(2020)
Article
Physics, Multidisciplinary
Qing-Yuan Chen
Summary: Lead has been studied for its structural properties and superconducting transition temperature under high pressure using first-principles calculations. The results show that lead can withstand compressive strain up to 10% without changes in lattice structure, making it a stable metallic superconductor even under high pressure. This explains why lead is widely used in practical applications of superconductors.
COMMUNICATIONS IN THEORETICAL PHYSICS
(2021)
Article
Nanoscience & Nanotechnology
Qing-Yuan Chen, Ming-Yang Liu, Chao Cao, Yao He
Summary: This article studied the structural, electronic, and optical characteristics of SiS2. The results showed that monolayer SiS2 is dynamically stable and remains a semiconductor under applied strain. Its optical properties change with applied strain, but exhibit good stability in the infrared and visible regions.
Article
Nanoscience & Nanotechnology
Ningjing Yang, Qingyuan Chen, Yafang Xu, Jinlong Luo, Hai Yang, Guojun Jin
Summary: In this study, the electronic structures and transport behaviors of two carbon-based networks (net C and net W) under external strain were investigated through calculations and analysis. Tunable negative differential resistance (NDR) was observed in net C, while net W showed a linear relationship in electrical conductivity within a large strain range.
Article
Chemistry, Multidisciplinary
Qing-Yuan Chen, Bo-Run Zhao, Yi-Fen Zhao, Hai Yang, Kai Xiong, Yao He
Summary: This paper systematically studies the strain-controlled characteristics of monolayer beta-AuSe in terms of structure, electronic properties, and optical properties using first-principles calculations. The material exhibits semiconductor behavior under strain-free conditions and remains stable at room temperature. The strain affects the electronic and optical properties of the material, but it can still maintain relatively stable optical properties under high strain rates. The excellent carrier transport properties and stable electronic properties make monolayer beta-AuSe a promising material for high-efficiency nano-electronic and nano-optoelectronic applications.
Article
Materials Science, Multidisciplinary
Qing-Yuan Chen, Fei-Jie Huang, Ju-Qi Ruan, Tai Ma, Kai Xiong, Yao He
Summary: In this study, two new 2D semiconductors, C2/m-SnX (X = P, As), were predicted with excellent stability, suitable band gap values, and high carrier mobility. The results suggest that these materials have great potential for applications in nanoelectronic and nano-optoelectronic devices.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Ju-Qi Ruan, Kai-Yue Xie, Zhaoxi Li, Xiaoqing Zuo, Wei Guo, Qing-Yuan Chen, Houyin Li, Chunlong Fei, Ming-Hui Lu
Summary: Noise pollution has become a global environmental hazard and cellulose aerogel, a new porous sound-absorbing material, offers a promising solution. The study successfully fabricated acoustic absorptive cellulose nanocrystal (CNC) aerogels using calcium chloride as a green crosslinker. These aerogels demonstrated excellent broadband acoustic absorption performance, thermal stability, ultralight property, and high diffuse reflection characteristics. The versatile nature of these aerogels not only contributes to the development of sustainable and efficient acoustic absorption materials, but also has potential applications in various fields.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Qing-Yuan Chen, Fei-Jie Huang, Ju-Qi Ruan, Yi-Fen Zhao, Fen Li, Hai Yang, Yao He, Kai Xiong
Summary: In this work, five two-dimensional noble-transition-metal chalcogenide (NTMC) semiconductors were designed and predicted. These materials exhibit good stability and anisotropy, making them potentially useful in the field of nano-electronics and nano-optoelectronics.
Article
Chemistry, Multidisciplinary
Qing-Yuan Chen, Ming-yang Liu, Chao Cao, Yao He
Article
Chemistry, Physical
Ming-Yang Liu, Qing-Yuan Chen, Chao Cao, Yao He
ELECTRONIC STRUCTURE
(2019)