The interface defects at the Si/SiO_2 interface in ρ-type silicon (111) MOS structures have been studied by the DLTS method. A dominant defect H_(it),(0.503) at the Si/SiO_2 interface has been found. Its characterist...The interface defects at the Si/SiO_2 interface in ρ-type silicon (111) MOS structures have been studied by the DLTS method. A dominant defect H_(it),(0.503) at the Si/SiO_2 interface has been found. Its characteristics are (i) the average hole ionization Gibbs free energy △G_p≥0.503 eV; (ii) by changing the gate bias when the distance from Fermi level to the top of Si valence band at the Si/SiO_2 interface is less than △G_p there is still the strong DLTS peak; (iii) its hole apparent activation energy increases with the dectease of the height of semiconductor surface potential barrier; and (iv) its hole capture process causes the multiexponential capacitance transience as a function of pulse width and the H_(it)(0.503) level are very difficult to be fully filled with the holes introduced by thepulst with alimited width. All above show that there is a continuous transition energy band between the energy bands of the covalent crystal silicon and the SiO_2 in the Si/SiO_2 systems formed by thermal oxidation; the dominant defect H_(it)(0.503) is distributed in the transition region, and the distance of H_(it)(0.503) level from the top of the valence band increases with the distance from the silicon surface.展开更多
Novel models （2× 1） of Si（001）-SiO2 interface structure have been established. The method of the first-principle General Gradient Approximation （GGA） is employed to structurally optimize the established the...Novel models （2× 1） of Si（001）-SiO2 interface structure have been established. The method of the first-principle General Gradient Approximation （GGA） is employed to structurally optimize the established theoretical models under the K-point space of periodic boundary condition. The structures after optimization have been analyzed, and the results show that the interfaces present in disordered state and both Si-O-Si and Si=O structures exist. Meanwhile, the bonding of surface structure is analyzed via the graphics of electron localization function（ELF）.展开更多
The correlation between surface complexation at the SiO_(2)H_(2)O interface and quartz notation behavior was studied.Computer assisted calculations,using the programs SOLGASWATER,were adapted in order to con-struct di...The correlation between surface complexation at the SiO_(2)H_(2)O interface and quartz notation behavior was studied.Computer assisted calculations,using the programs SOLGASWATER,were adapted in order to con-struct distribution diagrams of surface speciation in the SiO_(2)-metal ion-H^(+) system in aqueous solutions.Equilib-rium constants for both surface and solution reactions were introduced in the composition matrix.Surface complexation,surface charge as well as notation results were compared and a good agreement was obtained.Furthermore,flotation mechanisms of quartz activation by common metal ions like Ca^(2+),Mg^(2+),Fe^(2+) are quantitatively discussed based on the surface reaction equilibrium constants.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
Compatibilization is crucial for the blending of immiscible polymers to develop high-performance composites;however,traditional compatibilization by copolymers(pre-made or in-situ generation)suffers from weak interfac...Compatibilization is crucial for the blending of immiscible polymers to develop high-performance composites;however,traditional compatibilization by copolymers(pre-made or in-situ generation)suffers from weak interface anchoring,and inorganic particles have gained extensive attention recently owing to their large interfacial desorption energy,while their low affinity to bulk components is a drawback.In this study,an interfacial atom transfer radical polymerization(ATRP)technique was employed to grow polystyrene(PS)and poly(2-hydroxyethyl methacrylate)(PHEMA)simultaneously on different hemispheres of Br-functionalized SiO_(2) nanoparticles to stabilize a Pickering emulsion,whereby a brush-type Janus nanoparticle(SiO_(2)@JNP)was developed.The polymer brushes were well-characterized,and the Janus feature was validated by transmission electron microscope(TEM)observation of the sole hemisphere grafting of SiO_(2)-PS as a control sample.SiO_(2)@JNP was demonstrated to be an efficient compatibilizer for a PS/poly(methyl methacrylate)(PMMA)immiscible blend,and the droplet-matrix morphology was significantly refined.The mechanical strength and toughness of the blend were synchronously enhanced at a low content SiO_(2)@JNP optimized~0.9 wt%,with the tensile strength,elongation at break and impact strength increased by 17.7%,26.6%and 19.6%,respectively.This enhancement may be attributed to the entanglements between the grafted polymer brushes and individual components that improve the particle-bulk phase affinity and enforce interfacial adhesion.展开更多
The microstructure of primary Mg_(2)Si and the interface of Mg_(2)Si/α-Mg modified by Sn and Sb elements in an as-cast Mg-5Sn-2Si-1.5Al-1Zn-0.8Sb(wt.%) alloy were investigated.In the primary Mg_(2)Si phase not only t...The microstructure of primary Mg_(2)Si and the interface of Mg_(2)Si/α-Mg modified by Sn and Sb elements in an as-cast Mg-5Sn-2Si-1.5Al-1Zn-0.8Sb(wt.%) alloy were investigated.In the primary Mg_(2)Si phase not only the Si atoms but also the Mg atoms could be substituted by Sn and Sb atoms,resulting in the slightly reduced lattice constant a of 0.627 nm.An OR of Mg_(2)Si phase and α-Mg in the form of[001]Mg_(2)Si‖[01■1]α,(220)Mg_(2)Si‖(0■12)αwas discovered.Between primary Mg_(2)Si phase and α-Mg matrix two transitional nano-particle layers were formed.In the rim region of primary Mg_(2)Si particle,Mg_(2)Sn precipitates sizing from 5 nm to 50 nm were observed.Adjacent to the boundary of primary Mg_(2)Si particle,luxuriant columnar crystals of primary Mg_(2)Sn phase with width of about 25 nm and length of about100 nm were distributed on the α-Mg matrix.The lattice constant of the Mg_(2)Sn precipitate in primary Mg_(2)Si particle was about 0.756 nm.Three ORs between Mg_(2)Sn and Mg_(2)Si were found,in which the Mg_(2)Sn precipitates had strong bonding interfaces with Mg_(2)Si phase.Three new minor ORs between Mg_(2)Sn phase and α-Mg were found.The lattice constant of primary Mg_(2)Sn phase was enlarged to 0.813 nm owing to the solution of Sn and Sb atoms.Primary Mg_(2)Sn had edge-to-edge interfaces with α-Mg.Therefore,the primary Mg_(2)Si particle and α-Mg were united and the interfacial adhesion was improved by the two nano-particles layers of Mg_(2)Sn phase.展开更多
The holes induced by ionizing radiation or carrier injection can depassivate saturated interface defects.The depassivation of these defects suggests that the deep levels associated with the defects are reactivated,aff...The holes induced by ionizing radiation or carrier injection can depassivate saturated interface defects.The depassivation of these defects suggests that the deep levels associated with the defects are reactivated,affecting the performance of devices.This work simulates the depassivation reactions between holes and passivated amorphous-SiO_(2)/Si interface defects(HP_(b)+h→P_(b)+H^(+)).The climbing image nudged elastic band method is used to calculate the reaction curves and the barriers.In addition,the atomic charges of the initial and final structures are analyzed by the Bader charge method.It is shown that more than one hole is trapped by the defects,which is implied by the reduction in the total number of valence electrons on the active atoms.The results indicate that the depassivation of the defects by the holes actually occurs in three steps.In the first step,a hole is captured by the passivated defect,resulting in the stretching of the Si-H bond.In the second step,the defect captures one more hole,which may contribute to the breaking of the Si-H bond.The H atom is released as a proton and the Si atom is three-coordinated and positively charged.In the third step,an electron is captured by the Si atom,and the Si atom becomes neutral.In this step,a Pb-type defect is reactivated.展开更多
基金Project supported by the National Natural Science Foundation of China.
文摘The interface defects at the Si/SiO_2 interface in ρ-type silicon (111) MOS structures have been studied by the DLTS method. A dominant defect H_(it),(0.503) at the Si/SiO_2 interface has been found. Its characteristics are (i) the average hole ionization Gibbs free energy △G_p≥0.503 eV; (ii) by changing the gate bias when the distance from Fermi level to the top of Si valence band at the Si/SiO_2 interface is less than △G_p there is still the strong DLTS peak; (iii) its hole apparent activation energy increases with the dectease of the height of semiconductor surface potential barrier; and (iv) its hole capture process causes the multiexponential capacitance transience as a function of pulse width and the H_(it)(0.503) level are very difficult to be fully filled with the holes introduced by thepulst with alimited width. All above show that there is a continuous transition energy band between the energy bands of the covalent crystal silicon and the SiO_2 in the Si/SiO_2 systems formed by thermal oxidation; the dominant defect H_(it)(0.503) is distributed in the transition region, and the distance of H_(it)(0.503) level from the top of the valence band increases with the distance from the silicon surface.
基金Supported by the National Grand Fundamental Research 973 Program of China (No. 51310Z07-3) and the Research Program of Application of Sichuan Department of Science and Technology (No. 02GY029-006)
文摘Novel models （2× 1） of Si（001）-SiO2 interface structure have been established. The method of the first-principle General Gradient Approximation （GGA） is employed to structurally optimize the established theoretical models under the K-point space of periodic boundary condition. The structures after optimization have been analyzed, and the results show that the interfaces present in disordered state and both Si-O-Si and Si=O structures exist. Meanwhile, the bonding of surface structure is analyzed via the graphics of electron localization function（ELF）.
文摘The correlation between surface complexation at the SiO_(2)H_(2)O interface and quartz notation behavior was studied.Computer assisted calculations,using the programs SOLGASWATER,were adapted in order to con-struct distribution diagrams of surface speciation in the SiO_(2)-metal ion-H^(+) system in aqueous solutions.Equilib-rium constants for both surface and solution reactions were introduced in the composition matrix.Surface complexation,surface charge as well as notation results were compared and a good agreement was obtained.Furthermore,flotation mechanisms of quartz activation by common metal ions like Ca^(2+),Mg^(2+),Fe^(2+) are quantitatively discussed based on the surface reaction equilibrium constants.
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.
基金financially supported by the National Natural Science Foundation of China(Nos.22172028,21903015,and 22403017)Natural Science Foundation of Fujian Province of China(No.2022J05041)。
文摘Compatibilization is crucial for the blending of immiscible polymers to develop high-performance composites;however,traditional compatibilization by copolymers(pre-made or in-situ generation)suffers from weak interface anchoring,and inorganic particles have gained extensive attention recently owing to their large interfacial desorption energy,while their low affinity to bulk components is a drawback.In this study,an interfacial atom transfer radical polymerization(ATRP)technique was employed to grow polystyrene(PS)and poly(2-hydroxyethyl methacrylate)(PHEMA)simultaneously on different hemispheres of Br-functionalized SiO_(2) nanoparticles to stabilize a Pickering emulsion,whereby a brush-type Janus nanoparticle(SiO_(2)@JNP)was developed.The polymer brushes were well-characterized,and the Janus feature was validated by transmission electron microscope(TEM)observation of the sole hemisphere grafting of SiO_(2)-PS as a control sample.SiO_(2)@JNP was demonstrated to be an efficient compatibilizer for a PS/poly(methyl methacrylate)(PMMA)immiscible blend,and the droplet-matrix morphology was significantly refined.The mechanical strength and toughness of the blend were synchronously enhanced at a low content SiO_(2)@JNP optimized~0.9 wt%,with the tensile strength,elongation at break and impact strength increased by 17.7%,26.6%and 19.6%,respectively.This enhancement may be attributed to the entanglements between the grafted polymer brushes and individual components that improve the particle-bulk phase affinity and enforce interfacial adhesion.
基金supported by the National Natural Science Foundation of China [51571086]Research Fund for Doctoral Program of Henan Polytechnic University [B2015-14]。
文摘The microstructure of primary Mg_(2)Si and the interface of Mg_(2)Si/α-Mg modified by Sn and Sb elements in an as-cast Mg-5Sn-2Si-1.5Al-1Zn-0.8Sb(wt.%) alloy were investigated.In the primary Mg_(2)Si phase not only the Si atoms but also the Mg atoms could be substituted by Sn and Sb atoms,resulting in the slightly reduced lattice constant a of 0.627 nm.An OR of Mg_(2)Si phase and α-Mg in the form of[001]Mg_(2)Si‖[01■1]α,(220)Mg_(2)Si‖(0■12)αwas discovered.Between primary Mg_(2)Si phase and α-Mg matrix two transitional nano-particle layers were formed.In the rim region of primary Mg_(2)Si particle,Mg_(2)Sn precipitates sizing from 5 nm to 50 nm were observed.Adjacent to the boundary of primary Mg_(2)Si particle,luxuriant columnar crystals of primary Mg_(2)Sn phase with width of about 25 nm and length of about100 nm were distributed on the α-Mg matrix.The lattice constant of the Mg_(2)Sn precipitate in primary Mg_(2)Si particle was about 0.756 nm.Three ORs between Mg_(2)Sn and Mg_(2)Si were found,in which the Mg_(2)Sn precipitates had strong bonding interfaces with Mg_(2)Si phase.Three new minor ORs between Mg_(2)Sn phase and α-Mg were found.The lattice constant of primary Mg_(2)Sn phase was enlarged to 0.813 nm owing to the solution of Sn and Sb atoms.Primary Mg_(2)Sn had edge-to-edge interfaces with α-Mg.Therefore,the primary Mg_(2)Si particle and α-Mg were united and the interfacial adhesion was improved by the two nano-particles layers of Mg_(2)Sn phase.
基金Project supported by the Science Challenge Project(Grant No.TZ2016003-1-105)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The holes induced by ionizing radiation or carrier injection can depassivate saturated interface defects.The depassivation of these defects suggests that the deep levels associated with the defects are reactivated,affecting the performance of devices.This work simulates the depassivation reactions between holes and passivated amorphous-SiO_(2)/Si interface defects(HP_(b)+h→P_(b)+H^(+)).The climbing image nudged elastic band method is used to calculate the reaction curves and the barriers.In addition,the atomic charges of the initial and final structures are analyzed by the Bader charge method.It is shown that more than one hole is trapped by the defects,which is implied by the reduction in the total number of valence electrons on the active atoms.The results indicate that the depassivation of the defects by the holes actually occurs in three steps.In the first step,a hole is captured by the passivated defect,resulting in the stretching of the Si-H bond.In the second step,the defect captures one more hole,which may contribute to the breaking of the Si-H bond.The H atom is released as a proton and the Si atom is three-coordinated and positively charged.In the third step,an electron is captured by the Si atom,and the Si atom becomes neutral.In this step,a Pb-type defect is reactivated.
