Article
Materials Science, Multidisciplinary
Xiaowei Huang, Liangliang Liu, Zaiping Zeng, Yu Jia, Zuliang Du
Summary: In this study, the driving mechanism of p-type conductivity in LimN-doped ZnO was explored using first-principles method. It was found that Li2N complex doping is responsible for p-type conductivity, but it is energetically meta-stable. Excess Li interstitial can lead to the disappearance of p-type conductivity, explaining the experimental instability phenomenon observed in (Li, N)-doped ZnO.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
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
Engineering, Electrical & Electronic
Jiashu Chen, Ming Tao, Jing Xiao, Mengchao Shi, Junhua Li, Xi Ding, Bowen Huang, Jie Liu
Summary: In this study, the p-type dopant element in c-BN was comprehensively screened and analyzed using first-principles calculation. It was found that lithium (Li) is a good candidate p-type dopant for c-BN based on its acceptor level creation and lower formation energy under N-rich condition. Additionally, the compensating effect of unintentionally doped interstitial impurities caused by small atomic radius (Li-i and Be-i) was also investigated.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Materials Science, Multidisciplinary
Indrajit V. Bagal, Pratik Mane, Maheshwari Arunachalam, Hyojung Bae, Mandar A. Kulkarni, Fawad Tariq, Soon Hyung Kang, Jun-Seok Ha, Sang-Wan Ryu
Summary: By constructing a type-II heterostructure of N-doped ZnO nanowires with an ultra-thin ZnS layer, a core-shell structure is formed which can accelerate the charge transfer process and significantly enhance the resistance to photo-corrosion of N-doped ZnO NWs. The optimal ZnS/N:ZnO core-shell nanowires exhibited a photocurrent density of 0.85 mA cm(-2) at 1.23 Vs RHE, which was 3-fold higher than ZnO nanowires. The reported approach provides possibilities for the construction of efficient and highly stable PEC water-splitting devices.
MATERIALS TODAY PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Byung Joo Jeong, Kyung Hwan Choi, Jiho Jeon, Sang Ok Yoon, You Kyoung Chung, Dongchul Sung, Sudong Chae, Seungbae Oh, Bum Jun Kim, Sang Hoon Lee, Chaeheon Woo, Tae Yeong Kim, Jungyoon Ahn, Joonsuk Huh, Jae-Hyun Lee, Hak Ki Yu, Jae-Young Choi
Summary: Ta2Pt3Se8 has shown promising electrical properties as a channel material for nanoelectronic applications, exhibiting moderate p-type transport characteristics with a maximum hole mobility of 5 cm(2) V-1 s(-1) and an I-on/I-off ratio of >10(4). Further analysis of its charge transport mechanism and demonstration of p-n junction characteristics suggest its potential as a building block for modern 1D electronics.
Article
Materials Science, Multidisciplinary
Yubin Kang, Jilong Tang, Fahad Azad, Xiaotian Zhu, Xue Chen, Xueying Chu, Dengkui Wang, Xuan Fang, Dan Fang, Fengyuan Lin, Kexue Li, Xiaohua Wang, Zhipeng Wei
Summary: Controlling the crystal structure of GaAs nanowires with Si doping and V/III ratio has been shown to influence the nucleation of ZB phase and result in different conductivity types in FET devices. These results provide a clear route towards nanoscale device fabrication.
Article
Chemistry, Physical
Emine Karagoz, Cigdem Tuc Altaf, Ecenaz Yaman, Ipek Deniz Yildirim, Emre Erdem, Cem Celebi, Mehmet Fidan, Mehmet Sankir, Nurdan Demirci Sankir
Summary: This study examines the performance of a metal/semiconductor/metal-type flexible photodetector made from pristine and manganese doped ZnO nanorods. The results show that increasing the concentration of zinc precursor improves the detectivity and responsivity of the photodetectors. Additionally, manganese doping further enhances the detectivity and responsivity of the photodetectors. This research demonstrates the ability to create high-performance flexible photodetectors even with low concentrations of zinc precursor.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
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
Zhuopeng Wu, Weiyuan Duan, Andreas Lambertz, Depeng Qiu, Manuel Pomaska, Zhirong Yao, Uwe Rau, Liping Zhang, Zhengxin Liu, Kaining Ding
Summary: This study demonstrates the implementation of trimethyl boron doped p-type a-Si:H film as a hole transport layer contacting with indium-free aluminum doped zinc oxide in silicon heterojunction solar cells. The research shows that moderate doping concentration can help achieve low defect density and high doping level in the film, resulting in improved cell performance with low contact resistivity.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Wei-Che Tseng, Chia-Wei Chang, Chao-Cheng Kaun, Yen-Hsun Su
Summary: Using first-principles calculations, this study investigates the hydrogen evolution reaction on noble-metal-nanoparticle-coated zinc or zinc-tin oxide surfaces. The Pt/ZnO structure shows the best performance among the six catalytic structures.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Andreas Douloumis, Nikolaos R. E. Vrithias, Nikos Katsarakis, Ioannis N. Remediakis, Georgios Kopidakis
Summary: Surface doping of ZnO can alter the surface chemistry of the material and tune the workfunction for specific photocatalytic and optoelectronic applications. The changes in workfunction and surface energy with increasing dopant concentration vary for different surface terminations.
Article
Nanoscience & Nanotechnology
Bangyu Xing, Dandan Sang, Xueting Wang, Hongdong Li, Lijun Zhang
Summary: Surface charge transfer doping (SCTD) is an alternative approach to achieve n-type doped diamonds. However, efficient diamond n-type SCTD has not been achieved so far. In this study, first-principles calculations were used to comprehensively investigate the n-type SCTD of diamond. Methyl viologen and benzyl viologen were found to provide the largest amount of transferred electrons among common n-type SCTD dopants for the oxygen and fluorine terminated (100) surface diamond.
Article
Engineering, Electrical & Electronic
R. Deji, B. C. Choudhary, Rajender Singh, Ramesh K. Sharma
Summary: This study investigates the adsorption of nitrogen oxide gases on armchair graphene nanoribbons, and finds that the Boron-Phosphorus co-doped system shows better adsorption capabilities compared to Boron-doped or pristine structures, making it a promising material for gas sensing applications.
SENSORS AND ACTUATORS A-PHYSICAL
(2021)
Article
Multidisciplinary Sciences
Vo Van On, Chu Viet Ha, J. Guerrero-Sanchez, D. M. Hoat
Summary: This study investigates the electronic and magnetic properties of phosphorus nitride (PN) monolayer doped with carbon (C) and silicon (Si). The results show that PN monolayer exhibits magnetism when doped with C and Si, with the magnetization depending on the doping concentration and interatomic distance. The findings suggest a potential method to induce feature-rich electronic and magnetic properties in PN monolayer for spintronic applications.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Engineering, Electrical & Electronic
Zhi-hao Zhao, Feng-ning Xue, Peng-bo Zhao, Yong Lu, Ji-cai Zhang
Summary: Impurity doping in GaN can control its physical properties. In this study, data mining and first principles calculation were used to predict potential dopable elements in GaN. The structural stability and electronic structure of the doped structures were systematically studied. It was found that some dopants can introduce significant impurity energy levels and enhance the electronic density of states in the band gap.
SEMICONDUCTOR SCIENCE AND TECHNOLOGY
(2022)
Article
Multidisciplinary Sciences
Peng Zhang, Haoqi Tang, Chuanchuan Gu, Hong Wang, Guangfu Luo, Yalin Lu, X-D Xiang
Summary: Through optical measurement, the quantum relaxation time of electrons in condensed matters can be directly determined, revealing the characteristics of quantum relaxation time at zero and non-zero frequencies, and the dominant contribution of bound electrons to the quantum relaxation time of conduction electrons at optical frequencies.
NATIONAL SCIENCE REVIEW
(2021)
Article
Chemistry, Physical
Minchan Li, Ning Qin, Zongwei Ji, Qingmeng Gan, Zhenyu Wang, Yingzhi Li, Lujie Cao, Huimin Yuan, Dongsheng He, Zhenhua Chen, Guangfu Luo, Kaili Zhang, Zhouguang Lu
Summary: An efficient oxygen reduction reaction (ORR) catalyst consisting of atomically dispersed single copper sites confined by TiO2-x was developed through a synergistic strategy. The stability and activity of single copper atoms coupling with oxygen vacancies were significantly enhanced, showing promising application in Zn-air batteries. This novel electrocatalyst demonstrates the potential of stabilization of single-atom active sites for highly efficient electrocatalysts development.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Weibin Ye, Lina Wang, Yichen Yin, Xinhang Fan, Yong Cheng, Haowen Gao, Hehe Zhang, Qiaobao Zhang, Guangfu Luo, Ming-Sheng Wang
Summary: This study investigates the geometry-guided lithium growth behavior using carbon nanobowls as a model host and demonstrates that lithium metal preferentially deposits on the concave surface. Density functional theory calculations suggest that the energy minimization associated with forming low-energy Li/C interfaces is the driving force behind this geometry-guided lithium growth.
ACS ENERGY LETTERS
(2021)
Article
Chemistry, Physical
Abdus Samad, Aamir Shafique, Udo Schwingenschlogl, ZongWei Ji, Guangfu Luo
Summary: Monolayer, bilayer, and bulk BSi have been studied as anode materials for Li-ion batteries, showing promising application potential. They exhibit structural stability and metallic properties, with high Li storage capacities and low Li diffusion barriers. Bulk BSi, in particular, achieves a layered structure in the presence of a small amount of Li, with excellent cyclability.
Article
Chemistry, Multidisciplinary
Wenbin Wang, Junlei Qi, Li Zhai, Chen Ma, Chengxuan Ke, Wei Zhai, Zongxiao Wu, Kai Bao, Yao Yao, Siyuan Li, Bo Chen, D. V. Maheswar Repaka, Xiao Zhang, Ruquan Ye, Zhuangchai Lai, Guangfu Luo, Ye Chen, Qiyuan He
Summary: The emerging nonlayered 2D materials (NL2DMs) have sparked interest due to their unique properties and enhanced performance. In this study, nonlayered molybdenum phosphide (MoP) with well-defined 2D morphology was synthesized and showed promising performance in the electrocatalytic hydrogen evolution reaction (HER). This work provides a new synthetic strategy for high-quality nonlayered materials with well-defined 2D morphology.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Wen Tan, Lina Wang, Kun Liu, Zhouguang Lu, Fan Yang, Guangfu Luo, Zhenghe Xu
Summary: In this study, onion-like soft carbon (OLSC) with high heteroatom content is successfully synthesized as an anode material for potassium-ion batteries. The OLSC exhibits a low voltage plateau, high capacity, and long cycle life, while enabling fast potassium ion transport. This research provides new insights for improving carbon-based anodes for potassium-ion batteries.
Article
Chemistry, Multidisciplinary
Wenbin Wang, Yun Song, Chengxuan Ke, Yang Li, Yong Liu, Chen Ma, Zongxiao Wu, Junlei Qi, Kai Bao, Lingzhi Wang, Jingkun Wu, Shan Jiang, Jiong Zhao, Chun-Sing Lee, Ye Chen, Guangfu Luo, Qiyuan He, Ruquan Ye
Summary: Composition modulation and edge enrichment can enhance the catalytic activity of two-dimensional materials. Phosphorus-doped MoS2 nanosheets exhibit higher hydrogen evolution reaction (HER) activity at the edges than the basal plane. This discovery provides insights for designing edge-dominant 2D catalysts.
Article
Chemistry, Multidisciplinary
Shaolong Jiang, Gang Wang, Hanbing Deng, Kai Liu, Qishuo Yang, Erding Zhao, Liang Zhu, Weiteng Guo, Jing Yang, Cheng Zhang, Heshen Wang, Xi Zhang, Jun-Feng Dai, Guangfu Luo, Yue Zhao, Junhao Lin
Summary: Two-dimensional transition metal dihalides (TMDHs) have attracted extensive attention for their diverse magnetic properties and potential applications in spintronics. However, the controlled growth of 2D TMDHs is challenging due to their sensitivity to atmospheric moisture. In this study, a universal chemical vapor deposition synthesis route for high-quality 2D TMDH flakes (1T-FeCl2, FeBr2, VCl2, and VBr2) is developed using a nitrogen-filled glovebox system. The synthesized FeCl2 flakes exhibit interlayer antiferromagnetic ordering with a Neel temperature of approximately 17 K.
Article
Chemistry, Physical
Hongsheng Cai, Guoyuan Liu, Peiqi Qiu, Guangfu Luo
Summary: Minimum energy path (MEP) search is a crucial method for predicting transition states in various dynamic processes. This study shows that atoms in MEP structures maintain transient chemical bond lengths similar to those in stable initial and final states. Based on this discovery, an adaptive semirigid body approximation (ASBA) is proposed to generate physically reasonable initial guesses for MEP structures, which can be optimized with the nudged elastic band method. The results demonstrate that transition state calculations using ASBA are robust and significantly faster than other commonly used methods.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Qin Tan, Zhaoning Li, Guangfu Luo, Xusheng Zhang, Bo Che, Guocong Chen, Han Gao, Dong He, Guoqiang Ma, Jiafeng Wang, Jingwei Xiu, Huqiang Yi, Tao Chen, Zhubing He
Summary: A dimethylacridine-based molecular doping process is used to create a well-matched p-perovskite/ITO contact and achieve all-round passivation of grain boundaries, resulting in a certified power conversion efficiency of 25.39%.
Article
Chemistry, Multidisciplinary
Yang Li, Liangyu Li, Yunhe Zhao, Canbin Deng, Zhibin Yi, Diwen Xiao, Nauman Mubarak, Mengyang Xu, Jie Li, Guangfu Luo, Qing Chen, Jang-Kyo Kim
Summary: A hierarchical nanoporous electrode is developed by alloying Cu foam with Zn to homogenize the deposition and create nanoscale pores. This electrode shows uniform Zn deposition and stable performance in a Zn-I-2 flow battery, meeting practical demands.
Article
Nanoscience & Nanotechnology
Lihong Yin, Zhiqiang Li, Jinxian Feng, Pengfei Zhou, Lulu Qiao, Di Liu, Zhibin Yi, Weng Fai Ip, Guangfu Luo, Hui Pan
Summary: In this study, a Cu-CuInO2 composite catalyst was designed for electrochemical CO2 reduction reaction (e-CO2RR). The catalyst exhibited high selectivity and stability, attributed to the CuInO2 nanoparticles. Experimental and theoretical results confirmed that CuInO2 nanoparticles offer a facile catalyst for e-CO2RR with high selectivity and stability.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Engineering, Environmental
Huanhuan Yang, Beenish Bashir, Guangfu Luo
Summary: In this work, we computationally screened nineteen metal phthalocyanines (MPcs) as electrochemical oxygen reduction reaction (ORR) catalysts, considering a wide range of experimental conditions. Based on density functional theory calculations, we found that these MPcs can be categorized into three groups according to their oxygen adsorption ability. We successfully predicted the experimental ORR performance trend and identified four most effective catalysts, Rh-, Ir-, Ru-, and MnPc, surpassing FePc in terms of catalytic activity and stability. This study highlights the importance of oxygen adsorption and provides guidance for optimal working conditions.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Zhibin Yi, Liangyu Li, Cheuk Kai Chan, Yaxin Tang, Zhouguang Lu, Chunyi Zhi, Qing Chen, Guangfu Luo
Summary: Achieving high reversibility between the electrodes and electrolyte is crucial for the durability of secondary batteries. Rechargeable zinc-air batteries (RZABs) undergo irreversible changes in the zinc anodes and air cathodes during cycling. Through experiments and calculations, it was found that nanosized mossy zinc dominates the later cycling stage due to increased zincate concentration caused by hydrogen evolution. This mossy structure catalyzes the hydrogen evolution, resulting in oxide passivation on electrodes, low true Coulombic efficiencies, and short battery life. Inspired by these findings, a novel overcharge-cycling protocol is presented to compensate for the Coulombic efficiency loss and extend battery life significantly.
Article
Materials Science, Multidisciplinary
Kai Liu, Zhibin Yi, Guangfu Luo
Summary: Doping asymmetry is a long-standing challenge for wide band-gap semiconductors, but this study shows that by applying external voltage during growth or doping, the band edges can be tuned and the asymmetry reversed in semiconductor thin films. This voltage-assisted doping approach effectively suppresses n-type defects and generates p-type zinc oxide, offering a general solution to doping asymmetry.
