The polarization switching plays a crucial role in controlling the final products in the catalytic pro-cess.The effect of polarization orientation on nitrogen reduction was investigated by anchoring transition metal a...The polarization switching plays a crucial role in controlling the final products in the catalytic pro-cess.The effect of polarization orientation on nitrogen reduction was investigated by anchoring transition metal atoms to form active centers on ferroelectric material In_(2)Se_(3).During the polariza-tion switching process,the difference in surface electrostatic potential leads to a redistribution of electronic states.This affects the interaction strength between the adsorbed small molecules and the catalyst substrate,thereby altering the reaction barrier.In addition,the surface states must be considered to prevent the adsorption of other small molecules(such as *O,*OH,and *H).Further-more,the V@↓-In_(2)Se_(3) possesses excellent catalytic properties,high electrochemical and thermody-namic stability,which facilitates the catalytic process.Machine learning also helps us further ex-plore the underlying mechanisms.The systematic investigation provides novel insights into the design and application of two-dimensional switchable ferroelectric catalysts for various chemical processes.展开更多
The structural phase transformation and electronic properties of Cu6Sn5 with and without Zn addition are analyzed based on the first principles calculations. The results indicate that the energy difference between the...The structural phase transformation and electronic properties of Cu6Sn5 with and without Zn addition are analyzed based on the first principles calculations. The results indicate that the energy difference between the η phase and the η＇ phase decreases significantly after Zn addition at finite temperature. This implies that the high temperature η-phase Cu6 （Sn,Zn）5 will be stabilized. Moreover, the bulk modulus is also improved after Zn addition. We attribute the corresponding structurM stabilization to the relatively strong Zn Cu and Zn Sn bonding in the η-Cu6 （Sn,Zn）5.展开更多
Recent optical stimulation suggests a vital non-contact pathway to manipulate both macroscopic and microscopic ferroelectric properties and paves the foundation for optoelectronics devices.However,up to date,most opti...Recent optical stimulation suggests a vital non-contact pathway to manipulate both macroscopic and microscopic ferroelectric properties and paves the foundation for optoelectronics devices.However,up to date,most optical-related manipulation of ferroelectric properties is restricted due to their intrinsic bandgap and limited visible light spectrum absorption.Here,we reveal non-oxide Sn_(2)P_(2)S_(6) single crystal possesses full-visible-spectrum absorption(from 300 to 800 nm)with a unique disproportionation mechanism of photoexcited Sn ions and Urbach tail,which is not contradicting to the intrinsic band gap.Interestingly,we observed the existence of conductive domain walls(c-DW)and the light illumination induced significant enhancement of the domain wall conductivity caused by such disproportionation reaction.In addition,the domains separated by c-DW also exhibited noticeable electrical conductivity difference in the presence of optical illumination owing to the interfacial polarization charge with opposite signs.The result provides a novel opportunity for understanding the electrical conductivity behavior of the domains and domain walls in ferroelectrics with full-visible-spectrum absorption and achieving greatly enhanced performances for optoelectronics.展开更多
文摘The polarization switching plays a crucial role in controlling the final products in the catalytic pro-cess.The effect of polarization orientation on nitrogen reduction was investigated by anchoring transition metal atoms to form active centers on ferroelectric material In_(2)Se_(3).During the polariza-tion switching process,the difference in surface electrostatic potential leads to a redistribution of electronic states.This affects the interaction strength between the adsorbed small molecules and the catalyst substrate,thereby altering the reaction barrier.In addition,the surface states must be considered to prevent the adsorption of other small molecules(such as *O,*OH,and *H).Further-more,the V@↓-In_(2)Se_(3) possesses excellent catalytic properties,high electrochemical and thermody-namic stability,which facilitates the catalytic process.Machine learning also helps us further ex-plore the underlying mechanisms.The systematic investigation provides novel insights into the design and application of two-dimensional switchable ferroelectric catalysts for various chemical processes.
基金Supported by the National Natural Science Foundation of China under Grant No 11247224.
文摘The structural phase transformation and electronic properties of Cu6Sn5 with and without Zn addition are analyzed based on the first principles calculations. The results indicate that the energy difference between the η phase and the η＇ phase decreases significantly after Zn addition at finite temperature. This implies that the high temperature η-phase Cu6 （Sn,Zn）5 will be stabilized. Moreover, the bulk modulus is also improved after Zn addition. We attribute the corresponding structurM stabilization to the relatively strong Zn Cu and Zn Sn bonding in the η-Cu6 （Sn,Zn）5.
基金supported by the National Key Research and Development Program of China(2019YFA0307900)the National Natural Science Foundation of China(12172047,92163101,11804023)+1 种基金Beijing Natural Science Foundation(Z190011)China Postdoctoral Science Foundation(2018M641205)。
文摘Recent optical stimulation suggests a vital non-contact pathway to manipulate both macroscopic and microscopic ferroelectric properties and paves the foundation for optoelectronics devices.However,up to date,most optical-related manipulation of ferroelectric properties is restricted due to their intrinsic bandgap and limited visible light spectrum absorption.Here,we reveal non-oxide Sn_(2)P_(2)S_(6) single crystal possesses full-visible-spectrum absorption(from 300 to 800 nm)with a unique disproportionation mechanism of photoexcited Sn ions and Urbach tail,which is not contradicting to the intrinsic band gap.Interestingly,we observed the existence of conductive domain walls(c-DW)and the light illumination induced significant enhancement of the domain wall conductivity caused by such disproportionation reaction.In addition,the domains separated by c-DW also exhibited noticeable electrical conductivity difference in the presence of optical illumination owing to the interfacial polarization charge with opposite signs.The result provides a novel opportunity for understanding the electrical conductivity behavior of the domains and domain walls in ferroelectrics with full-visible-spectrum absorption and achieving greatly enhanced performances for optoelectronics.
