Article
Physics, Condensed Matter
Yanfang Zhao, Wei Ding, Yuanbin Xiao, Ping Yang
Summary: The optical properties of intrinsic ZnO and Ag-doped ZnO for p-type transformation were studied using first principles calculations. The results showed that Ag doping increased the lattice constant and cell volume, and decreased the total energy, leading to a more stable crystal structure. The impurity level was reduced in Zn13Ag3O16, resulting in a lower ionization energy and improved charge transfer, leading to enhanced conductivity. Both absorption and reflection spectra experienced a red shift and increased peak intensity with higher Ag doping concentration. High Ag concentration was beneficial for the stability and photoelectric characteristics of p-type ZnO, providing a basis for its application in optoelectronic devices.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Long Lin, Yujin Chen, Hualong Tao, Linwei Yao, Jingtao Huang, Linghao Zhu, Mengsi Lou, Ruixin Chen, Longbin Yan, Zhanying Zhang
Summary: The magnetic and optical properties of Fe and Cr doped SnS2 were studied, revealing spin polarization and ferromagnetic coupling in the doped system. The introduction of Fe and Cr atoms resulted in higher absorption coefficients in the long-wavelength infrared region, making them potential candidates for spintronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Multidisciplinary
Yi-Lin Zhang, Yue-Yu Zhang, Jin-Yang Ni, Ji-Hui Yang, Hong-Jun Xiang, Xin-Gao Gong
Summary: The study proposes the design of novel 2D magnetic systems by combining the magnetic element chromium and the non-magnetic element boron. Using a self-developed software package, a series of stable chromium-boride based 2D magnetic materials were designed, with some identified as ferromagnetic metals, others as antiferromagnetic metals and an antiferromagnetic semiconductor.
CHINESE PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
E. Ozugurlu
Summary: The sol-gel method was used to prepare Zn1-xCdxO nanoparticles with various Cd concentrations, and the structural and optical properties were analyzed experimentally and theoretically. The study showed that the addition of Cd alters the crystal structure of ZnO and significantly affects the band-gap and optical properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Physics, Applied
Yihang Bai, Yaxuan Wu, Chaobin Jia, Lipeng Hou, Bing Wang
Summary: This paper presents a theoretical study on the two-dimensional (2D) ferromagnetic semiconductors EuSn2X2 (X = P, As) based on rare-earth cations with f-electrons. The results show that EuSn2X2 monolayers possess a large magnetization, controllable magnetic anisotropy energy, and a unique d-electron-mediated f-f exchange mechanism. Both types of EuSn2X2 monolayers are FMSs with indirect energy bandgaps, and can transform to direct bandgap semiconductors under strain. These monolayers exhibit an interesting change in the magnetic easy axis with spin-orbit coupling interaction. The study provides insights into the properties of 2D 4f rare-earth magnets and suggests a way to improve the performance of EuSn2X2 monolayers in nano-electronic devices.
APPLIED PHYSICS LETTERS
(2023)
Article
Engineering, Electrical & Electronic
Lin Li, Haiying Yang, Ping Yang
Summary: We investigated the optoelectronic properties of Lu-doped ZnO with different impurity concentrations using density functional theory. The results showed that 1.85% Lu-ZnO had the smallest lattice distortion and negative impurity formation energy, indicating a potential for chemical preparation. Lu-doped ZnO exhibited n-type semiconductor behavior with decreased conductivity and increased transmittivity as the impurity concentration increased. The findings have significant implications for the application of ZnO in photovoltaic devices.
ACS APPLIED ELECTRONIC MATERIALS
(2022)
Article
Engineering, Electrical & Electronic
Mohamed Achehboune, Mohammed Khenfouch, Issam Boukhoubza, Issam Derkaoui, Bakang Moses Mothudi, Izeddine Zorkani, Anouar Jorio
Summary: The study shows that doping with ytterbium leads to a decrease in the band gap of zinc oxide, an upward shift of the Fermi level resulting in n-type semiconductor characteristics, and the generation of new defects near the conduction band. Additionally, the magnetic properties of zinc oxide are affected by ytterbium doping, and optical properties change, including a blue shift in absorption peaks and enhanced absorption of visible light.
OPTICAL AND QUANTUM ELECTRONICS
(2021)
Article
Materials Science, Multidisciplinary
Haechan Park, Shuanglong Liu, James N. Fry, Hai-Ping Cheng
Summary: In this study, the magnetic interactions between Mn atoms in bilayer manganese phthalocyanine (MnPc) molecules and MnPc polymeric sheets were investigated using first-principles simulations. The Neel antiferromagnetic (AFM) configuration within a layer and ferromagnetic (FM) configuration between Mn atoms in adjacent layers was found to be the magnetic ground state. The strongest interaction was identified as the interlayer coupling between the closest Mn atoms.
Article
Chemistry, Multidisciplinary
Huili Li, Ling Fu, Chaozheng He, Jinrong Huo, Houyong Yang, Tingyue Xie, Guozheng Zhao, Guohui Dong
Summary: The adsorption behavior of H2CO on original and Zn-doped monolayer MoS2 was studied using density functional theory. The results showed weak adsorption on original monolayer MoS2 and the formation of a new surface catalyst with high selectivity on Zn-doped monolayer MoS2. Adsorption on Zn-doped monolayer MoS2 exhibited different energy levels and effects on electronic structure based on the orientation of the H2CO molecule.
FRONTIERS IN CHEMISTRY
(2021)
Article
Metallurgy & Metallurgical Engineering
Wang Furong, Zhang Yongmei, Bai Guoning, Guo Qingwei, Zhao Yuhong
Summary: Mg-Sn alloy is a potential lightweight automobile material with high temperature-creep resistance. Adding Sn to Mg reduces overall cost, and the formation of Mg2Sn phase improves precipitation hardening. Al-doping significantly enhances the age hardening effect of Mg-Sn alloy due to segregation at the Mg matrix and Mg2Sn phase interface. This study investigates different orientations of Al-doped Mg and Mg2Sn phase to determine stable doping positions through calculations and analyzes the effects of Al doping on the electronic structure of the Mg/Mg2Sn interface. The results indicate that certain Al-doping positions strengthen the stability of the interface, and Al-Sn bonding dominates at the interface.
ACTA METALLURGICA SINICA
(2023)
Article
Materials Science, Multidisciplinary
Jiaolian Luo, Yurou Zhang, Meiyan Liu, Anqi Yang, Zhenyu Xie
Summary: Based on density functional theory and the pseudo-potential plane wave method, this study investigates the feasibility of LiMn2O4 thin films in transparent devices. Co-doped LiMn2O4 was used to enhance the energy density, cycle performance, and optical properties of the films. The computational results contribute to an in-depth understanding of LiMn2O4 materials and provide insights for designing innovative experiments in the field of battery and optical transparency applications.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Dongbo Li, Yinjie Shen, Ping Yang
Summary: First-principles density functional theory is used to investigate the atomic structure and electrical properties of graphene/MgO interface, revealing that N-doped or P-doped can control the energy band structure of the interface and promote charge transfer between interfaces, enhancing interfacial coupling strength.
ADVANCED ENGINEERING MATERIALS
(2022)
Article
Physics, Applied
Gil M. Repa, Lisa A. Fredin
Summary: In order to understand the structure and properties of perovskites doped with paramagnetic transition metal ions, this study performs computational characterization and calculates hyperfine values. The results show that calculating the hyperfine splitting for a transition metal dopant in a complex oxide is feasible and can provide a fingerprint for different geometries in equivalently defected systems.
APPLIED PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Ji-Hyun Hur
Summary: Multiferroic materials have long been considered as strong candidates for technological breakthroughs in nanodevice applications, yet a complete winner has not been identified due to the disadvantages of each material. The recently discovered multiferroicity in the 2D Cr2Ge2Te6/In2Se3 van der Waals heterostructure represents an important opportunity for a new turning point in multiferroic research.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Engineering, Electrical & Electronic
L. Chouhan, G. Bouzerar, S. K. Srivastavat
Summary: The study investigated the crystal structure, micro-structure, and magnetic properties of Li-doped ZnO compounds, revealing that Li-doping induces room temperature ferromagnetism with ultra-soft coercivity. XRD patterns and SEM images confirmed the high crystallinity and uniform morphology of the doped compounds.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Materials Science, Multidisciplinary
Hongxia Wang, Yu Yan, Y. Sh Mohammed, Xiaobo Du, Kai Li, Hanmin Jin
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2009)
Article
Materials Science, Multidisciplinary
Hongxia Wang, Yu Yan, Y. Sh. Mohammed, Xiaobo Du, Kai Li, Hanmin Jin
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2009)
Article
Materials Science, Multidisciplinary
Yousif Shoaib Mohammed, Yu Yan, Hongxia Wang, Kai Li, Xiaobo Du
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2010)
Article
Chemistry, Inorganic & Nuclear
Abd-Elmoniem A. Elzain, Hajo Idriss, Yousif Sh. Mohammed, Khidir Shaib Mohamed, Mohamed Abd Elwahab Mohamed Ali, Mohamed Musa Saad Hasb Elkhalig, Isam Salih, Adam Khatir Sam, Mohammed H. Eisa, Sumai S. Mahmoud, Makin K. Massoud, Osman Abdallah A. Os, Mohammed Nour A. Rabih
Article
Physics, Condensed Matter
YS Mohammed, JM Khalifeh
PHYSICA STATUS SOLIDI B-BASIC RESEARCH
(2002)
Article
Physics, Condensed Matter
YS Mohammed, AB Hamad, JM Khalifeh
PHYSICA B-CONDENSED MATTER
(2002)
Article
Physics, Multidisciplinary
Tinggui Chen, Baizhan Xia, Dejie Yu, Chuanxing Bi
Summary: This study proposes a gradient phononic crystal structure for enhanced acoustic sensing. By breaking the symmetry of the PC structure, topologically protected edge states are introduced, resulting in topological acoustic rainbow trapping. The robustness and enhancement properties are verified numerically and experimentally.
