TaSe_(3)has garnered significant research interests due to its unique quasi-one-dimensional crystal structure,which gives rise to distinctive properties.Using crystal structure search and first-principles calculations...TaSe_(3)has garnered significant research interests due to its unique quasi-one-dimensional crystal structure,which gives rise to distinctive properties.Using crystal structure search and first-principles calculations,we systematically investigated the pressure-induced structural and electronic phase transitions of quasi-one-dimensional TaSe_(3)up to 100 GPa.In addition to the ambient pressure phase(P2_(1)/m-I),we identified three high-pressure phases:P2_(1)/m-II,Pnma,and Pmma.For the P2_(1)/m-I phase,the inclusion of spin-orbit coupling(SOC)results in significant SOC splitting and changes in the band inversion characteristics.Furthermore,band structure calculations for the three high-pressure phases indicate metallic natures,and the electron localization function suggests ionic bonding between Ta and Se atoms.Our electron-phonon coupling calculations reveal a superconducting critical temperature of approximately 6.4 K for the Pmma phase at 100 GPa.This study provides valuable insights into the high-pressure electronic behavior of quasi-one-dimensional TaSe_(3).展开更多
Manganese phosphorous selenium(MnPSe_(3)),as a representative of layered metal phosphorus trichalcogenides(MPTs),has gained significant attention due to its direct bandgap,high carrier mobility,large absorption coeffi...Manganese phosphorous selenium(MnPSe_(3)),as a representative of layered metal phosphorus trichalcogenides(MPTs),has gained significant attention due to its direct bandgap,high carrier mobility,large absorption coefficient,which indicate great potential in photoelectric application.Herein,high-quality two-dimensional(2D)MnPSe_(3) flakes were mechanically exfoliated from the corresponding bulk crystals synthesized by chemical vapor transport(CVT)methods.The systematic investigation was applied to the lattice vibrations of MnPSe_(3) via angle-resolved polarized Raman spectroscopy(ARPRS),and the Raman vibration modes were determined based on Raman selection rules and crystal symmetry.Impressively,the photodetectors based on 2D MnPSe_(3) flakes exhibit excellent photoresponse to the ultraviolet light with a responsivity up to 22.7 A W^(-1) and a detectivity of 2.4×10^(11) Jones.The high performance in the ultraviolet range signifies that 2D MnPSe_(3) is expected to be a powerful candidate for future ultraviolet photodetection.展开更多
A fundamentally crucial suggestion to rectify the fits to the high-resolution X-ray photoemission spectroscopy(XPS)raw data for the S 2p core level published by Chen et al.(Nano Res.2023,16,10567-10572)is presented he...A fundamentally crucial suggestion to rectify the fits to the high-resolution X-ray photoemission spectroscopy(XPS)raw data for the S 2p core level published by Chen et al.(Nano Res.2023,16,10567-10572)is presented herein.展开更多
This study investigates the effect of defect engineering on the catalytic activity of a NiPS3 monolayer catalyst for the hydrogen evolution reaction(HER).Three different types of vacancies on the basal plane of the mo...This study investigates the effect of defect engineering on the catalytic activity of a NiPS3 monolayer catalyst for the hydrogen evolution reaction(HER).Three different types of vacancies on the basal plane of the monolayer are explored through a multi-step mechanism involving the dissociative adsorption of a water molecule and subsequent electrochemical adsorption of the dissociated proton.Co-formation of vacancies in both Ni and S sites is found to be the most effective in enhancing the catalytic performance of the monolayer.A key resource for the reaction thermodynamics is the S-substitution-like physisorption of a water molecule on a vacant S site,followed by the dissociative occupation of OH and H into vacant sites of S and Ni elements,boosted by the NiS di-vacancy configuration with low activation energy barriers.Investigation reveals the highest contribution of bonding orbitals to the monolayer-H bond makes it the most desirable defect engineering approach for transition metal phosphorus chalcogenides with high HER activities.Overall,this study highlights the significance of controlled defect engineering in augmenting the catalytic performance of NiPS3 monolayer catalysts for HER.展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.12304022 and 52361035)the Fundamental Research Funds for the Central Universities.The calculations were carried out using supercomputers at the School of Physics at Ningxia University.
文摘TaSe_(3)has garnered significant research interests due to its unique quasi-one-dimensional crystal structure,which gives rise to distinctive properties.Using crystal structure search and first-principles calculations,we systematically investigated the pressure-induced structural and electronic phase transitions of quasi-one-dimensional TaSe_(3)up to 100 GPa.In addition to the ambient pressure phase(P2_(1)/m-I),we identified three high-pressure phases:P2_(1)/m-II,Pnma,and Pmma.For the P2_(1)/m-I phase,the inclusion of spin-orbit coupling(SOC)results in significant SOC splitting and changes in the band inversion characteristics.Furthermore,band structure calculations for the three high-pressure phases indicate metallic natures,and the electron localization function suggests ionic bonding between Ta and Se atoms.Our electron-phonon coupling calculations reveal a superconducting critical temperature of approximately 6.4 K for the Pmma phase at 100 GPa.This study provides valuable insights into the high-pressure electronic behavior of quasi-one-dimensional TaSe_(3).
基金supported by the National Natural Science Foundation of China(21825103)Hubei Provincial Natural Science Foundation(2019CFA002)+1 种基金the Fundamental Research Funds for the Central Universities(2019kfyXMBZ018)the support from the Analytical and Testing Center of Huazhong University of Science and Technology。
文摘Manganese phosphorous selenium(MnPSe_(3)),as a representative of layered metal phosphorus trichalcogenides(MPTs),has gained significant attention due to its direct bandgap,high carrier mobility,large absorption coefficient,which indicate great potential in photoelectric application.Herein,high-quality two-dimensional(2D)MnPSe_(3) flakes were mechanically exfoliated from the corresponding bulk crystals synthesized by chemical vapor transport(CVT)methods.The systematic investigation was applied to the lattice vibrations of MnPSe_(3) via angle-resolved polarized Raman spectroscopy(ARPRS),and the Raman vibration modes were determined based on Raman selection rules and crystal symmetry.Impressively,the photodetectors based on 2D MnPSe_(3) flakes exhibit excellent photoresponse to the ultraviolet light with a responsivity up to 22.7 A W^(-1) and a detectivity of 2.4×10^(11) Jones.The high performance in the ultraviolet range signifies that 2D MnPSe_(3) is expected to be a powerful candidate for future ultraviolet photodetection.
基金funded by the Community of Madrid(CM)through Project MAD2D-CM.
文摘A fundamentally crucial suggestion to rectify the fits to the high-resolution X-ray photoemission spectroscopy(XPS)raw data for the S 2p core level published by Chen et al.(Nano Res.2023,16,10567-10572)is presented herein.
基金This work was supported by the National Research Foundation of Korea(NRF),funded by the Ministry of Science and ICT(NRF-2020R1A2C1009177)This work was also supported in part by Human Resources Development Program of the Korea Institute of Energy Technology Evaluation and Planning(KETEP)grant funded by the Ministry of Trade,Industry and Energy,Republic of Korea(No.RS-2023-00237035).
文摘This study investigates the effect of defect engineering on the catalytic activity of a NiPS3 monolayer catalyst for the hydrogen evolution reaction(HER).Three different types of vacancies on the basal plane of the monolayer are explored through a multi-step mechanism involving the dissociative adsorption of a water molecule and subsequent electrochemical adsorption of the dissociated proton.Co-formation of vacancies in both Ni and S sites is found to be the most effective in enhancing the catalytic performance of the monolayer.A key resource for the reaction thermodynamics is the S-substitution-like physisorption of a water molecule on a vacant S site,followed by the dissociative occupation of OH and H into vacant sites of S and Ni elements,boosted by the NiS di-vacancy configuration with low activation energy barriers.Investigation reveals the highest contribution of bonding orbitals to the monolayer-H bond makes it the most desirable defect engineering approach for transition metal phosphorus chalcogenides with high HER activities.Overall,this study highlights the significance of controlled defect engineering in augmenting the catalytic performance of NiPS3 monolayer catalysts for HER.
