An amorphous SiO2/4 H–Si C（0001） interface model with carbon dimer defects is established based on density functional theory of the first-principle plane wave pseudopotential method.The structures of carbon dimer d...An amorphous SiO2/4 H–Si C（0001） interface model with carbon dimer defects is established based on density functional theory of the first-principle plane wave pseudopotential method.The structures of carbon dimer defects after passivation by H2 and NO molecules are established,and the interface states before and after passivation are calculated by the Heyd–Scuseria–Ernzerhof（HSE06） hybrid functional scheme.Calculation results indicate that H2 can be adsorbed on the O2–C = C–O2 defect and the carbon–carbon double bond is converted into a single bond.However,H2 cannot be adsorbed on the O2–（C = C）′ –O2 defect.The NO molecules can be bonded by N and C atoms to transform the carbon–carbon double bonds,thereby passivating the two defects.This study shows that the mechanism for the passivation of Si O2/4 H–SiC（0001） interface carbon dimer defects is to convert the carbon–carbon double bonds into carbon dimers.Moreover,some intermediate structures that can be introduced into the interface state in the band gap should be avoided.展开更多
It is well known that in the process of thermal oxidation of silicon,there are P_(b)-type defects at amorphous silicon dioxide/silicon(a-SiO_(2)/Si)interface due to strain.These defects have a very important impact on...It is well known that in the process of thermal oxidation of silicon,there are P_(b)-type defects at amorphous silicon dioxide/silicon(a-SiO_(2)/Si)interface due to strain.These defects have a very important impact on the performance and reliability of semiconductor devices.In the process of passivation,hydrogen is usually used to inactivate P_(b)-type defects by the reaction P_(b)+H_(2)→P_(b)H+H.At the same time,P_(b)H centers dissociate according to the chemical reaction P_(b)H→P_(b)+H.Therefore,it is of great significance to study the balance of the passivation and dissociation.In this work,the reaction mechanisms of passivation and dissociation of the P_(b)-type defects are investigated by first-principles calculations.The reaction rates of the passivation and dissociation are calculated by the climbing image-nudged elastic band(CI-NEB)method and harmonic transition state theory(HTST).By coupling the rate equations of the passivation and dissociation reactions,the equilibrium density ratio of the saturated interfacial dangling bonds and interfacial defects(P_(b),P_(b)0,and P_(b)1)at different temperatures is calculated.展开更多
By inserting a thin highly doped crystalline silicon layer between the base region and amorphous silicon layer in an interdigitated back-contact （IBC） silicon solar cell, a new passivation layer is investigated. The...By inserting a thin highly doped crystalline silicon layer between the base region and amorphous silicon layer in an interdigitated back-contact （IBC） silicon solar cell, a new passivation layer is investigated. The passivation layer performance is characterized by numerical simulations. Moreover, the dependence of the output parameters of the solar cell on the additional layer parameters （doping concentration and thickness） is studied. By optimizing the additional passivation layer in terms of doping concentration and thickness, the power conversion efficiency could be improved by a factor of 2.5%, open circuit voltage is increased by 30 mV and the fill factor of the solar cell by 7.4%. The performance enhancement is achieved due to the decrease of recombination rate, a decrease in solar cell resistivity and improvement of field effect passivation at heterojunction interface. The above-mentioned results are compared with reported results of the same conventional interdigitated back-contact silicon solar cell structure. Furthermore, the effect of a-Si：H/c-Si interface defect density on IBC silicon solar cell parameters with a new passivation layer is studied. The additional passivation layer also reduces the sensitivity of output parameter of solar cell to interface defect density.展开更多
In this work, we have modeled and simulated the electrical performance of CIGS thin-film solar cell using one-dimensional simulation software (SCAPS-1D). Starting from a baseline model that reproduced the experimental...In this work, we have modeled and simulated the electrical performance of CIGS thin-film solar cell using one-dimensional simulation software (SCAPS-1D). Starting from a baseline model that reproduced the experimental results, the properties of the absorber layer and the CIGS/Mo interface have been explored, and the requirements for high-efficiency CIGS solar cell were proposed. Simulation results show that the band-gap, acceptor density, defect density are crucial parameters that affect the performance of the solar cell. The best conversion efficiency is obtained when the absorber band-gap is around 1.2 eV, the acceptor density at 10<sup>16</sup> cm<sup><span style="white-space:nowrap;">−</span>3</sup> and the defect density less than 10<sup>14</sup> cm<sup><span style="white-space:nowrap;">−</span>3</sup>. In addition, CIGS/Mo interface has been investigated. It appears that a thin MoSe<sub>2</sub> layer reduces recombination at this interface. An improvement of 1.5 to 2.5 mA/cm<sup>2</sup> in the current density (<em>J<sub>sc</sub></em>) depending on the absorber thickness is obtained.展开更多
Interfaces of metal-oxide heterostructured electrocatalyst are critical to their catalytic activities due to the significant interfacial effects. However, there are still obscurities in the essence of interfacial effe...Interfaces of metal-oxide heterostructured electrocatalyst are critical to their catalytic activities due to the significant interfacial effects. However, there are still obscurities in the essence of interfacial effects caused by crystalline defects and mismatch of electronic structure at metal-oxide nanojunctions. To deeply understand the interfacial effects, we engineered crystalline-defect Pd-Cu2O interfaces through nonepitaxial growth by a facile redox route. The Pd-Cu2O nanoheterostructures exhibit much higher electrocatalytic activity toward glucose oxidation than their single counterparts and their physical mixture,which makes it have a promising potential for practical application of glucose biosensors.Experimental study and density functional theory(DFT) calculations demonstrated that the interfacial electron accumulation and the shifting up of d bands center of Cu-Pd toward the Fermi level were responsible for excellent electrocatalytic activity. Further study found that Pd(3 1 0) facets exert a strong metaloxide interface interaction with Cu2O(1 1 1) facets due to their lattice mismatch. This leads to the sinking of O atoms and protruding of Cu atoms of Cu2O, and the Pd crystalline defects, further resulting in electron accumulation at the interface and the shifting up of d bands center of Cu-Pd, which is different from previously reported charge transfer between the interfaces. Our findings could contribute to design and development of advanced metal-oxide heterostructured electrocatalysts.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.61474013)
文摘An amorphous SiO2/4 H–Si C（0001） interface model with carbon dimer defects is established based on density functional theory of the first-principle plane wave pseudopotential method.The structures of carbon dimer defects after passivation by H2 and NO molecules are established,and the interface states before and after passivation are calculated by the Heyd–Scuseria–Ernzerhof（HSE06） hybrid functional scheme.Calculation results indicate that H2 can be adsorbed on the O2–C = C–O2 defect and the carbon–carbon double bond is converted into a single bond.However,H2 cannot be adsorbed on the O2–（C = C）′ –O2 defect.The NO molecules can be bonded by N and C atoms to transform the carbon–carbon double bonds,thereby passivating the two defects.This study shows that the mechanism for the passivation of Si O2/4 H–SiC（0001） interface carbon dimer defects is to convert the carbon–carbon double bonds into carbon dimers.Moreover,some intermediate structures that can be introduced into the interface state in the band gap should be avoided.
基金Project supported by the Science Challenge Project,China(Grant No.TZ2016003-1-105)the Tianjin Natural Science Foundation,China(Grant No.20JCZDJC00750)the Fundamental Research Funds for the Central Universities,Nankai University(Grant Nos.63211107 and 63201182).
文摘It is well known that in the process of thermal oxidation of silicon,there are P_(b)-type defects at amorphous silicon dioxide/silicon(a-SiO_(2)/Si)interface due to strain.These defects have a very important impact on the performance and reliability of semiconductor devices.In the process of passivation,hydrogen is usually used to inactivate P_(b)-type defects by the reaction P_(b)+H_(2)→P_(b)H+H.At the same time,P_(b)H centers dissociate according to the chemical reaction P_(b)H→P_(b)+H.Therefore,it is of great significance to study the balance of the passivation and dissociation.In this work,the reaction mechanisms of passivation and dissociation of the P_(b)-type defects are investigated by first-principles calculations.The reaction rates of the passivation and dissociation are calculated by the climbing image-nudged elastic band(CI-NEB)method and harmonic transition state theory(HTST).By coupling the rate equations of the passivation and dissociation reactions,the equilibrium density ratio of the saturated interfacial dangling bonds and interfacial defects(P_(b),P_(b)0,and P_(b)1)at different temperatures is calculated.
文摘By inserting a thin highly doped crystalline silicon layer between the base region and amorphous silicon layer in an interdigitated back-contact （IBC） silicon solar cell, a new passivation layer is investigated. The passivation layer performance is characterized by numerical simulations. Moreover, the dependence of the output parameters of the solar cell on the additional layer parameters （doping concentration and thickness） is studied. By optimizing the additional passivation layer in terms of doping concentration and thickness, the power conversion efficiency could be improved by a factor of 2.5%, open circuit voltage is increased by 30 mV and the fill factor of the solar cell by 7.4%. The performance enhancement is achieved due to the decrease of recombination rate, a decrease in solar cell resistivity and improvement of field effect passivation at heterojunction interface. The above-mentioned results are compared with reported results of the same conventional interdigitated back-contact silicon solar cell structure. Furthermore, the effect of a-Si：H/c-Si interface defect density on IBC silicon solar cell parameters with a new passivation layer is studied. The additional passivation layer also reduces the sensitivity of output parameter of solar cell to interface defect density.
文摘In this work, we have modeled and simulated the electrical performance of CIGS thin-film solar cell using one-dimensional simulation software (SCAPS-1D). Starting from a baseline model that reproduced the experimental results, the properties of the absorber layer and the CIGS/Mo interface have been explored, and the requirements for high-efficiency CIGS solar cell were proposed. Simulation results show that the band-gap, acceptor density, defect density are crucial parameters that affect the performance of the solar cell. The best conversion efficiency is obtained when the absorber band-gap is around 1.2 eV, the acceptor density at 10<sup>16</sup> cm<sup><span style="white-space:nowrap;">−</span>3</sup> and the defect density less than 10<sup>14</sup> cm<sup><span style="white-space:nowrap;">−</span>3</sup>. In addition, CIGS/Mo interface has been investigated. It appears that a thin MoSe<sub>2</sub> layer reduces recombination at this interface. An improvement of 1.5 to 2.5 mA/cm<sup>2</sup> in the current density (<em>J<sub>sc</sub></em>) depending on the absorber thickness is obtained.
基金supported by the National Natural Science Foundation of China(21203236)Guangdong Department of Science and Technology(2017A050501052)Shenzhen Research Plan(JCYJ20160229195455154)
文摘Interfaces of metal-oxide heterostructured electrocatalyst are critical to their catalytic activities due to the significant interfacial effects. However, there are still obscurities in the essence of interfacial effects caused by crystalline defects and mismatch of electronic structure at metal-oxide nanojunctions. To deeply understand the interfacial effects, we engineered crystalline-defect Pd-Cu2O interfaces through nonepitaxial growth by a facile redox route. The Pd-Cu2O nanoheterostructures exhibit much higher electrocatalytic activity toward glucose oxidation than their single counterparts and their physical mixture,which makes it have a promising potential for practical application of glucose biosensors.Experimental study and density functional theory(DFT) calculations demonstrated that the interfacial electron accumulation and the shifting up of d bands center of Cu-Pd toward the Fermi level were responsible for excellent electrocatalytic activity. Further study found that Pd(3 1 0) facets exert a strong metaloxide interface interaction with Cu2O(1 1 1) facets due to their lattice mismatch. This leads to the sinking of O atoms and protruding of Cu atoms of Cu2O, and the Pd crystalline defects, further resulting in electron accumulation at the interface and the shifting up of d bands center of Cu-Pd, which is different from previously reported charge transfer between the interfaces. Our findings could contribute to design and development of advanced metal-oxide heterostructured electrocatalysts.
