Article
Chemistry, Multidisciplinary
Lijun Luan, Kaili Sun, Di Zhang, Kaiyang Bai, Liuyang Han, Changyan Xu, Long Li, Li Duan
Summary: Photocatalytic water cracking technology offers a promising solution to the current energy crisis by utilizing solar energy and water resources. This study constructed a two-dimensional ZrS2/InSe heterojunction to enhance the process of hydrogen production through water decomposition, and investigated its electronic structure and photocatalytic property using first-principles calculation. The results indicate that the ZrS2/InSe heterojunction has a stable structure, an indirect bandgap, and a typical type-II band arrangement. Moreover, it exhibits a Z-scheme structure and strong absorption ability for visible light, making it a highly efficient photocatalyst.
Article
Chemistry, Physical
Xin-Yu Wang, Yun-Qin Li, Shi-Yu Zhu, Qi-Wen He, Dai-Song Tang, Xiao-Chun Wang
Summary: This study discovered that two-dimensional metalloporphyrin porous grid nanosheets with transition metal atom center can be effective gas sensors for detecting and adsorbing toxic gases. FePP-Grid showed the best performance in removing CO, NO, and NO2, and can detect and distinguish them based on magnetic properties. ZnPP-Grid can detect and distinguish NO and NO2.
APPLIED SURFACE SCIENCE
(2022)
Article
Engineering, Mechanical
Peipei Xu, Kang Yu, Xiushuo Zhang, Haojie Lang, Hong Li, Yitian Peng
Summary: Understanding and controlling nano friction is crucial for the practical application of nanotechnology. In this study, electronic structures and atomic-scale friction of the graphene/ZrS2 heterostructure were simulated using first-principles calculations. The results showed that the graphene/ZrS2 structure has lower friction force and coefficient compared to other structures, making it a potential direction for designing new lubricant materials with reduced friction.
TRIBOLOGY INTERNATIONAL
(2022)
Article
Chemistry, Physical
Vasilii Vasilchenko, Sergey Levchenko, Vasili Perebeinos, Andriy Zhugayevych
Summary: The study investigates small polarons in blue and black phosphorene and arsenene, with stable hole polaron only observed in the blue allotrope. Adiabatic polaron relaxation energy is found to be 0.1 eV for phosphorene and 0.15 eV for arsenene, with localized polarons on lone-pair orbitals. Adiabatic barriers for polaron motion are small compared to the most strongly coupled phonon frequency, suggesting barrierless motion.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Multidisciplinary Sciences
Mehrdad Rostami Osanloo, Maarten L. Van de Put, Ali Saadat, William G. Vandenberghe
Summary: This study evaluates the dielectric properties of 32 exfoliable van der Waals (vdW) materials through first principles methods. Among them, LaOBr and LaOCl show the most promising potential as gate dielectrics, motivating further research and application of rare-earth oxyhalides in device technology.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Hengtao Li, Hongyan Wang, Luo Yan, Xiumei Li, Yuanzheng Chen, Hui Wang
Summary: This study successfully predicted three stable two-dimensional beryllium diphosphide structures, with MoS2-like 1H-BeP2 showing the highest stability, Penta-BeP2 being a typical semiconductor, and Planar-BeP2 being a semi-metal structure with Dirac cone. The 1H-BeP2 structure was identified as a phonon-mediated superconductor with a critical temperature of about 1.32 K.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Nanoscience & Nanotechnology
Yihua Lu, Yunduo Yu, Xi Zhu, Min Wang
Summary: The study shows that B6C6N6-1 and B6C6N6-2 are stable 2D BCN structures with good thermal stability and mechanical stability, making them suitable for semiconductor and mechanical applications.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Nanoscience & Nanotechnology
Jun Zhao, Xuehu Jin, Can Yao, Hui Zeng
Summary: Using density functional theory, the properties of three O-functionalized beta-phase AsP structures were investigated. The O-functionalized monolayers exhibited anisotropic carrier mobilities and excellent optical absorption properties, making them potentially useful in nanoelectronics and photovoltaics.
Article
Nanoscience & Nanotechnology
Yiping Ma, Xujia Gong, Feng Xiao, Yunhui Liu, Xing Ming
Summary: This study investigates the adsorption properties of nitrogen-containing gases on monolayer PdSe2 through first-principles calculations. The results show that NH3 and N2O are physisorbed, while NO2 and NO are chemisorbed, indicating excellent selectivity of monolayer PdSe2. There is minimal charge transfer during the adsorption process, but it leads to changes in the electronic structure and magnetic properties of the adsorbent surface. In particular, the adsorption of NO2 and NO results in a decrease in band gap, appearance of magnetic moments, and a significant change in the electrical conductivity of monolayer PdSe2. The recovery time of the PdSe2 sensor for NO2 and NO is considerably short at room temperature.
ACS APPLIED NANO MATERIALS
(2022)
Article
Chemistry, Physical
Yuping Chen, Shufang Tian, Qing Tang
Summary: Inspired by recent experimental advances, this work explored the electrocatalytic feature of a new family of 2D materials in oxygen reduction reaction using DFT calculations. Through computational predictions, several promising electrocatalysts were identified with exceptional activity and low overpotential, showing potential for future applications.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Physics, Condensed Matter
Hong-Ji Wang, Jun-Tao Yang, Chang-Ju Xu, Hai-Ming Huang, Qing Min, Yong-Chen Xiong, Shi-Jun Luo
Summary: The electronic structures and optical properties of different configurations of two-dimensional ZnO monolayers were systematically investigated. Three types of 2D ZnO monolayers, namely Plan-ZnO, Dlhc-ZnO, and Tile-ZnO, showed mechanical and dynamical stability, with Dlhc-ZnO being the most energetically stable configuration. The monolayers exhibited semiconductor behavior, with Plan-ZnO and Dlhc-ZnO having direct band gaps of 1.81 eV and 1.85 eV, respectively, while Tile-ZnO had an indirect band gap of 2.03 eV. Additionally, all the monolayers demonstrated near-free-electron characteristics with a small effective mass, resulting in significant optical absorption in the visible and ultraviolet range. These findings suggest the potential application of two-dimensional ZnO monolayers in the field of photoelectricity and provide theoretical guidance for the exploration of wide-band-gap 2D semiconductors.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Sajjad Hussain, Lili Hou, Qiuye Li
Summary: Efforts have been made to develop earth abundant semiconductor-based photo-catalysts for water splitting. This study investigates novel BaSb2(1-x)Bi2xO6 solid solutions for photocatalytic water splitting. The solid solutions show visible light response at 50% and 75% Bi concentration, enabling efficient utilization of visible light. The 50% Bi doped BaSb2O6 surface exhibits good photocatalytic activity for oxygen evolution reaction (OER) at a potential of 1.23 V.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Yi Wang, Guang Wang, Mengya Huang, Zhengli Zhang, Jihong Wang, Ding Zhao, Xiang Guo, Xuefei Liu
Summary: Recently, a two-dimensional MA2Z4 family (MoSi2N4 monolayer) with a stable structure and semiconductivity has been synthesized, providing a platform for studying photo-catalytic hydrolysis of two-dimensional polyatomic layer materials. The monolayers of MX2N4 systems (M = Ti, Zr; X = Si, Ge) exhibit excellent HER performance and meet the thermodynamic requirements of OER for photocatalytic. The ZrGe2N4 monolayer shows good HER performance with compression strain and high absorption in the visible range.
RESULTS IN PHYSICS
(2023)
Article
Physics, Multidisciplinary
Guoliang Xu, Jing Wang, Xilin Zhang, Zongxian Yang
Summary: Through density functional theory calculations, this study investigated the effects of different terminations on the geometric and electronic properties of Nb2C MXenes. The results showed that both the types and the positions of surface functional groups influence the geometric stability and physical characters of Nb2C. S and Se terminations make the Nb2C MXenes to be semiconductor, while Nb2C MXenes with other terminations (O, Te) are conductor. These findings provide a fundamental understanding of the effects of surface terminations on the intrinsic stability and electronic properties of Nb2C MXenes.
Article
Materials Science, Multidisciplinary
Hyo-Sun Jin, Warren E. Pickett, Kwan-Woo Lee
Summary: First-principles investigations on the high-temperature superconducting system Ba2CuO3+delta, with a focus on oxygen ordering effects, reveal unique electronic and magnetic properties such as stretched Cu-plane oxygen distances and shortened Cu-apical oxygen separations. The system with strongly one-dimensional Cu-O-P chain structure shows 1D Fermi surfaces and antiferromagnetic chains. The energetically preferred structure for the superconducting phase involves a doubled bilayer structure with alternating Cu-O-P chains and Cu3O4 ladders.
