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Article
Materials Science, Ceramics
Carlos R. Michel et al.
Summary: In this work, the photocatalytic degradation of malachite green (MG) solutions by beta-Ga2O3 was studied. The study revealed that beta-Ga2O3 can effectively degrade MG, and the rate of photodegradation is positively correlated with the amount of beta-Ga2O3 used. Additionally, the role of free hydroxyl radicals and reactive oxygen species in photocatalysis was examined using FTIR and XPS techniques.
CERAMICS INTERNATIONAL
(2022)
Article
Materials Science, Ceramics
Delin Pu et al.
Summary: Hydrogen and oxygen have a negative impact on the mechanical properties of high-temperature materials. In this study, the oxidation mechanism of Mo-Si-Al silicide was investigated through first-principles calculations. The results showed that the presence of Al improved the oxidation resistance of Mo5Si3 by enhancing the localized hybridization between Al and O atoms.
CERAMICS INTERNATIONAL
(2022)
Article
Engineering, Electrical & Electronic
Qiming He et al.
Summary: This work demonstrates vertical beta-Ga2O3 Schottky barrier diodes (SBDs) breaking through the power figure of merit of 1 GW/cm(2) without edge termination. The unreliable surface on the top of the drift region, which naturally formed in air, was removed by inductively coupled plasma etching. The repaired surface was exposed to ambient air for less than 10 minutes during the entire preparation process. Compared with the excessive air exposure samples, the leakage current was well suppressed for the Ni/beta-Ga2O3 SBDs fabricated on a clean surface. Moreover, the blocking voltage reaches a maximum value of 1720 V, and the forward/reverse characteristics of the diodes on the same wafer show good uniformity. These results pave the way for further improving the performance of beta-Ga2O3 devices and verify the potential of beta-Ga2O3 SBDs for power applications.
IEEE ELECTRON DEVICE LETTERS
(2022)
Article
Chemistry, Physical
Ancang Yang et al.
Summary: In this study, the effects of Ag doping on the phase stability, elasticity, fracture toughness, electronic characteristics, and thermal conductivity of eta'-Cu6Sn5 were investigated using first-principles calculations. The results show that Ag doping enhances the stability and changes the elastic properties of eta'-Cu6Sn5, while also increasing its ductility. Furthermore, Ag doping alters the elastic anisotropy in different directions. Additionally, Ag doping improves the fracture toughness and thermal conductivity of eta'-Cu6Sn5, and strengthens the covalent bonds in its structure.
Article
Chemistry, Physical
Yong Pan
Summary: This study predicts and investigates the structure, elastic, electronic, and thermodynamic properties of five novel monoclinic TMAl3 aluminides using first-principles calculations, revealing that some of the alloys exhibit high hardness and stability.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
M. A. Lahmer
Summary: This study applied GGA and GGA-1/2 methods to investigate the impact of oxygen vacancies on the electronic and optical properties of bulk monoclinic SrAl2O4. It was found that although the formation energies of the two types of vacancies were comparable, their electronic and optical properties differed significantly, enhancing the UV absorption-related properties of the material.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Materials Science, Ceramics
Delin Pu et al.
Summary: The study used first-principles calculations to investigate the occupation mechanism of C in TM5Si3 silicides, revealing that C element prefers to occupy Mo5Si3-C(2) and Ta5Si3-C(3) models. Additionally, the results show that the additive C element weakens the mechanical properties of TM5Si3, but can improve the fracture toughness of Mo5Si3 and Ta5Si3.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
I Kashif et al.
Summary: The study investigated the optical properties of multi former oxide glasses doped with different concentrations of Dy3+, aiming for white light-emitting application. Through XRD, FTIR, and optical characterization, the glasses were found suitable for optical applications with emissions in blue, yellow, and red. Additionally, radiative emission transition probabilities, color coordinates, and correlated color temperature were analyzed to determine the suitability of the glasses for white light emission.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Jung-Lung Chiang et al.
Summary: The study investigated the pH-sensing characteristics of gallium oxide (Ga2O3) nanorods grown on ITO/glass via chemical bath deposition. The nanorods exhibited multiple crystalline orientations after annealing, with the presence of Ga-O and Ga-OH bending modes confirmed by FTIR and Raman spectra. The Ga2O3 nanorods showed good crystal quality and atomic lattice arrangement, with high pH sensitivity, good linearity, and long-term stability, making them suitable for use as low-cost FET-based sensors for pH or biosensors.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Ping-Feng Chi et al.
Summary: This article demonstrates solar-blind photodetectors composed of Ga2O3/p-GaN bipolar heterojunctions formed through thermal oxidation and silicon ion implantation processes. The experimental results show that the thermal oxidation process converts p-GaN into semi-insulating β-Ga2O3 films, while silicon ion implantation transforms the insulating properties into n-type β-Ga2O3 with low resistivity and high electron concentration. The fabricated PDs exhibit high photoresponses in the solar-blind band.
Article
Energy & Fuels
Yong Pan
Summary: The influence of vacancies on the electronic and optical properties of alpha-Ga2O3 semiconductor was studied using first-principles calculations. The results demonstrated that vacancies have a significant impact on the band gap and optical properties of alpha-Ga2O3.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
HyoChang Jang et al.
Summary: The effects of Al doping on the properties of RS-ZnCdO thin films were studied. It was found that Al incorporation led to single-crystal layers and increased electron concentration. The films with Al doping exhibited a high optical bandgap, making them suitable for transparent conductors in full-spectrum solar cells.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
Yong Pan
Summary: This study investigates the vacancy mechanism and its influence on the structural stability, mechanical, and thermodynamic properties of PtAl2 alloy using first-principles calculations. The results show that PtAl2 prefers to form Al vacancies, which increase the elastic modulus and result in ductility behavior. Additionally, the Debye temperature decreases with Al vacancies but increases with Pt vacancies.
PHILOSOPHICAL MAGAZINE
(2022)
Article
Materials Science, Multidisciplinary
Bo Li et al.
Summary: The electronic, elastic, and thermal properties of TM5SiB2 (TM = V, Nb, and Ta) MAB phases were investigated using first-principles calculations. The results showed that these materials exhibit anisotropy in terms of electronic structure, elastic modulus, and thermal conductivity.
PHILOSOPHICAL MAGAZINE
(2022)
Article
Materials Science, Multidisciplinary
Delin Pu et al.
Summary: Transition metal silicides are promising advanced functional materials, and the addition of carbon element can improve their overall properties. Four novel TM5SiC2 ternary silicides were predicted, which exhibit better elastic and ductile behavior compared to TM5Si3.
Article
Materials Science, Multidisciplinary
Y. Pan et al.
Summary: It is found that the introduction of transition metal elements can enhance the mechanical and thermodynamic properties of ZrB2, and particularly, W doping can significantly improve the bulk modulus and ductility of ZrB2. This is because the transition metal elements improve the electronic interaction between B and Zr atoms and enhance the localized hybridization of B-B and W-B atoms in ZrB2. In addition, these transition metals also enhance the Debye temperature of ZrB2, further improving its performance.
Article
Materials Science, Multidisciplinary
Ying Wu et al.
Summary: Based on density functional theory, first-principles calculations were used to study the electronic structures, elastic properties, fracture toughness, and thermal properties of M23C6 carbides. The results showed the thermodynamic stability of these carbides and their unique properties.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2022)
Article
Chemistry, Physical
Shuang Chen et al.
Summary: Transition metal disulfides, such as MoS2 and WS2, have the potential to be efficient catalysts for hydrogen evolution reaction. However, their practical application is hindered by issues like inert basic plane and low electrical conductivity. To overcome these limitations, we have constructed a heterojunction of MoS2/WS2 and doped it with transition metal elements (Pt and Pd). Our results show that the Pt-doped heterojunction (Pt@MoS2/Pt@WS2) exhibits high catalytic activity for hydrogen evolution, with a low energy barrier. This enhanced performance can be attributed to the unique heterostructure, narrowed band gap, new impurity levels, and charge distribution characteristics of the heterojunction.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Ceramics
Delin Pu et al.
Summary: The study investigates the structural stability, mechanical, and thermodynamic properties of TM5Si3C Nowotny phase using first-principles calculations. It is found that the four TM5Si3C ternary phases exhibit high thermal stability and good ductility, which is related to the vibration of the C atom in the system.
CERAMICS INTERNATIONAL
(2022)
Article
Energy & Fuels
Yong Pan et al.
Summary: In this study, the structural, optical, and electronic properties of AlH3 hydride were investigated using the first-principles method. The results reveal that the rhombohedral structure of AlH3 is highly stable, with a band gap of 2.170 eV. Additionally, AlH3 exhibits semiconductor properties and ultraviolet response.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Physical
Yong Pan et al.
Summary: Vanadium hydrides have better hydrogen storage capacity, with cubic VH2 hydride showing stability and tetragonal and orthorhombic VH2 hydrides exhibiting metallic behavior beneficial for hydrogen storage.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Materials Science, Multidisciplinary
Yong Pan
Summary: In this study, the structure, electronic and optical properties of Zr3O were investigated using first-principles calculations. The results showed that all three Zr3O oxides were thermodynamically and dynamically stable, with the rhombohedral (R-3c) phase being slightly more stable. Unlike ZrO2, the Zr3O oxides exhibited better electronic properties due to the electronic jump between Zr- excitation band and Zr- conduction band near the Fermi level. The rhombohedral Zr3O also showed better storage optical properties compared to the other two Zr3O oxides.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Bo Li et al.
Summary: First-principles calculations were used to estimate the anisotropic elastic and thermal properties of Ti(2)lnX (X = C, N) and Zr(2)lnX (X = C, N) M(2)AX phases. The findings showed that these materials are brittle and exhibit different elasticity and anisotropy. The Debye temperature, sound velocity, and thermal conductivity were also determined.
Article
Chemistry, Physical
Shuang Chen et al.
Summary: The effect of interlayer spacing on the catalytic properties of MoS2 has been systematically investigated. The expansion of interlayer spacing is found to enhance the catalytic hydrogen evolution of MoS2 under certain hydrogen coverages. Controllable tuning of the catalytic properties of MoS2 can be achieved by adjusting the interlayer spacing. The enhanced effect of interlayer expansion is attributed to the increased occupancy density of partially occupied antibonding orbitals near the Fermi level of Mo atoms, which enhances electron transfer.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Muhammad Rizwan et al.
Summary: This study investigated the effects of simultaneous inclusion of Mg and La in CaTiO3 on its structural, photocatalytic, optical, and electronic properties. The research found that co-doping had significant effects on the structural and electronic parameters, leading to improved optoelectronic performance.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Engineering, Electrical & Electronic
Yong Pan
Summary: This study investigates the effect of four noble metals (Ag, Au, Ir and Pt) on the electronic and optical properties of GaN using first-principles calculations. It is found that Ir-doped GaN exhibits better stability compared to other noble metal doping. The addition of noble metals leads to lattice and volume expansion of GaN, affecting its band gap. Furthermore, the study demonstrates the ultraviolet properties of GaN and the migration of absorption coefficient induced by the noble metals.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Electrochemistry
Ende Yu et al.
Summary: The hydrogen evolution reaction activity of Pmmn borophene structure has been studied using ab-initio calculation. The results show that Pmmn borophene exhibits excellent hydrogen evolution reaction activity due to the enhanced electron transport capacity and unique charge distribution in the adsorbed state.
ELECTROCHIMICA ACTA
(2022)
Article
Chemistry, Physical
Ende Yu et al.
Summary: By constructing borophene/MoS2 heterojunctions, the catalytic performance in the hydrogen evolution reaction is improved with lower hydrogen adsorption energy, better exchange current, and overpotential. It also exhibits intense photoresponse in the ultraviolet light range and has potential in photocatalysis.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Materials Science, Ceramics
S. Gopinath et al.
Summary: This study presents the synthesis of silver doped cobalt oxide nanoparticles using a microwave-assisted method, and investigates their structural, optical, and antibacterial activities. The results show that the doping concentrations affect the crystallite size, with the highest activity observed at 20% silver doping.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Physical
Yong Pan
Summary: The research demonstrates that transition metals doping can enhance the hardness and various mechanical properties of RuB2, mainly due to the hybridization effect between transition metals and RuB2 atoms.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Physics, Multidisciplinary
Loh Kean Ping et al.
Summary: Gallium oxide is a semiconductor material with ultrawide bandgap, showing potential applications in power devices and optoelectronic field. Research on improving its thermal conductivity and crystal structure has been made, along with suggestions for enhancing its electrical and optical properties. The material is considered suitable for mass production due to its low power consumption and production cost.
CHINESE JOURNAL OF PHYSICS
(2021)
Article
Physics, Applied
Weibing Hao et al.
Summary: In this study, a high-performance NiO/beta-Ga2O3 pn heterojunction diode with an optimized interface by annealing was reported. The APND device exhibited lower specific on-resistance and higher breakdown voltage compared to the PND, leading to a record high power figure of merit in Ga2O3-based pn diodes. Furthermore, the stable interface at elevated temperatures contributed to lower hysteresis and improved electrical performance. This work lays the foundation for enhancing the performance of Ga2O3 diodes through interface engineering.
APPLIED PHYSICS LETTERS
(2021)
Article
Engineering, Electrical & Electronic
Yong Pan
Summary: The structural, electronic and optical properties of ZrO were studied, showing better thermodynamic stability and electronic properties compared to ZrO2, as well as strong ultraviolet behavior. The addition of Ag and Cu improved the electronic jump between bands and the storage optical properties.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Engineering, Electrical & Electronic
Wenhao Xiong et al.
Summary: This study demonstrates a β-Ga2O3 double-barrier Schottky barrier diode (DBSBD) with low turn-on voltage and low reverse leakage current by utilizing Ni and PtOx as the anode electrode and modulating the barrier height of PtOx-based diode through adjusting oxygen pressure during sputtering processes. The optimized DBSBD shows high forward current, low on-resistance, low turn-on voltage, and relatively low reverse leakage current compared to a Ni-SBD, attributed to the suppression of edge leakage current due to the double-barrier contact. The double-barrier design strategy provides a new device structure for advanced power electronics by balancing the forward and reverse characteristics in SBD.
IEEE ELECTRON DEVICE LETTERS
(2021)
Article
Chemistry, Physical
Abhay Kumar Mondal et al.
Summary: This study investigated the effect of calcium doping on the band structure of gallium oxide, demonstrating that Ca doping can decrease the bandgap, increase p-type conductivity, and enhance absorptivity in the visible region.
Article
Engineering, Electrical & Electronic
Xuanze Zhou et al.
Summary: A variation of lateral doping (VLD) technique was proposed to enhance blocking voltage and ON-resistance properties in lateral beta-Ga2O3 MOSFET, achieving enhancement-mode operation and significantly higher transconductance compared to uniformly doped (UD) transistor. The design also resulted in suppressed OFF-state electric field and higher blocking voltage, with a power figure of merit reaching 332.7 MW/cm(2). This new structure offers a new design strategy for high-power beta-Ga2O3 MOSFETs.
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2021)
Article
Materials Science, Multidisciplinary
Yong Pan
Summary: The polycrystalline Pt3Al coating prepared by the arc-melting method exhibits lamellar cleavage fracture with a measured fracture strength of 449.5 MPa. The theoretical investigation and MD simulation show that the cleavage fracture of Pt3Al is attributed to atomic cluster and thermal activation, respectively. This indicates a close correlation between experimental and theoretical results in understanding the fracture mechanism of Pt3Al.
JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE
(2021)
Article
Materials Science, Multidisciplinary
Yong Pan et al.
Summary: The study found that noble metal doping can improve the electronic properties of monoclinic ZrO2, but it also leads to a reduction in the band gap.
Article
Chemistry, Physical
Yong Pan
Summary: This study investigates the influence of hydrogen on the TM3Si silicides using first-principles calculations, revealing its effects on the structural stability, mechanical properties, and thermodynamic properties of the materials.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Ende Yu et al.
Summary: In this study using first-principles calculations, it was found that noble metals have thermodynamic stability in LiH hydride, with Pt-doped LiH showing dynamical stability. The introduction of noble metals improves electronic transfer performance of LiH and eliminates the band gap when H-1s state is induced to the Fermi level. Additionally, Pt doping enhances the optical activity of LiH for visible and infrared light.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Delin Pu et al.
Summary: In this study, two possible phases of Mo5SiB2 were predicted using first principles method, and their structural stability, mechanical properties, melting point, and electronic structure were studied. The results show that both phases are stable, have high melting points, and exhibit metallic behavior.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
Yong Pan
Summary: The study reveals that N-vacancy in bulk InN is thermodynamically stable, affecting its optical and electronic properties and leading to changes in band gaps and metallic behavior.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2021)
Article
Chemistry, Physical
Yong Pan et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2020)
Article
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Yong Pan et al.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2020)
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Yong Pan
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(2020)
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JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Review
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PHOTONICS RESEARCH
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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2019)
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JOURNAL OF MATERIALS RESEARCH
(2019)
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ACS APPLIED MATERIALS & INTERFACES
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JOURNAL OF ALLOYS AND COMPOUNDS
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SUPERLATTICES AND MICROSTRUCTURES
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JOURNAL OF MATERIALS RESEARCH
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PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
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Shigeo Ohira et al.
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JOURNAL OF CATALYSIS
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Article
Physics, Condensed Matter
MD Segall et al.
JOURNAL OF PHYSICS-CONDENSED MATTER
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