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 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
A series of Al=-（Alq3）l-x granular films is prepared on Si wafer with native oxide layer using co-evaporation technique. Large lateral photovoltaic effect （LPE） is observed, with an optimal LPV sensitivity of 75 m...A series of Al=-（Alq3）l-x granular films is prepared on Si wafer with native oxide layer using co-evaporation technique. Large lateral photovoltaic effect （LPE） is observed, with an optimal LPV sensitivity of 75 mV/mm in x=0.35 sample. The dependence of LPE on temperature and A1 composition is investigated, and the possible mechanism is discussed.展开更多
A new technique for accurate determination of the electron and hole capture cross-sections of interface states at the insulator-semiconductor interface has been developed through measuring the initial time variation i...A new technique for accurate determination of the electron and hole capture cross-sections of interface states at the insulator-semiconductor interface has been developed through measuring the initial time variation in the carrier filling capacitance transient, and full consideration is given to the charge-potential feedback effect on carrier capture process. A simplified calculation of the effect is also given. The interface states have been investigated with this technique at the Si-SiO_2 interface in an n-type Si MOS diode. The results show that the electron capture cross-section strongly depends on both temperature and energy.展开更多
The cooper pairs in the heavy-fermion superconductor CeCu2Si2 are formed of heavy fermions.Therefore,the heavy fermions are fundamental to the emergence of unconventional superconductivity and associated non-Fermi-liq...The cooper pairs in the heavy-fermion superconductor CeCu2Si2 are formed of heavy fermions.Therefore,the heavy fermions are fundamental to the emergence of unconventional superconductivity and associated non-Fermi-liquid behavior in the normal state.The interplay between localization and itinerancy manifested on the electronic structure is key for understanding the heavyfermion behavior.Here,via the first-principle density functional theory(DFT)combined with single-site dynamical mean-field theory(DMFT),we investigate the temperature(T)evolution of the electronic structure of CeCu2Si2 in the normal state,focusing on the role of the 4f states in the low energy regime.Two characteristic temperature scales of this evolution,which accompanied the heavy-fermion formation,are established.The coherence onset temperature is around 130K,whereas the heavy-fermion band formation temperature is between 40 and 80K;both characteristic temperature scales are higher than the transport coherence temperature.Furthermore,the heavy-fermion formation is confirmed by calculating its effective mass variation with the temperature.Based on the calculated T-dependent evolution of the 4 f orbital occupancy and electronic structure,an explanation on the behavior of the temperature evolution of the correlation strength of CeCu2Si2 is provided.Our results offer a comprehensive microscopic picture of the heavy-fermion formation in CeCu2Si2,which is essential for further understanding the emergent superconducting pairing mechanism.展开更多
High pressure has a significant influence onβ-FeSi_2 band gaps and optical absorption tuning.In this work,using density functional theory,we investigate the effect of high pressure on the optical absorption behavior ...High pressure has a significant influence onβ-FeSi_2 band gaps and optical absorption tuning.In this work,using density functional theory,we investigate the effect of high pressure on the optical absorption behavior of aβ-FeSi_2（100）/Si（001） interface with some Si vacancies.As the pressure increases,the optical absorption peak down-shifts firstly,reach minimum values,and then un-shifts slowly.The electronic orbital analysis indicates that the electronic transition between the highest occupied states and the lowest unoccupied states mainly originate from Fe atoms at the interface regions.Structural analysis discloses that the Si（001） slab partially offsets the pressure exerted on theβ-FeSi_2（100） interface,but this effect will become weaker with further increasing pressure,and this physical mechanism plays an important role in its optical absorption behavior.展开更多
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）.
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 Natural Science Foundation of China under Grant No.61076093
文摘A series of Al=-（Alq3）l-x granular films is prepared on Si wafer with native oxide layer using co-evaporation technique. Large lateral photovoltaic effect （LPE） is observed, with an optimal LPV sensitivity of 75 mV/mm in x=0.35 sample. The dependence of LPE on temperature and A1 composition is investigated, and the possible mechanism is discussed.
文摘A new technique for accurate determination of the electron and hole capture cross-sections of interface states at the insulator-semiconductor interface has been developed through measuring the initial time variation in the carrier filling capacitance transient, and full consideration is given to the charge-potential feedback effect on carrier capture process. A simplified calculation of the effect is also given. The interface states have been investigated with this technique at the Si-SiO_2 interface in an n-type Si MOS diode. The results show that the electron capture cross-section strongly depends on both temperature and energy.
基金supported by the National Natural Science Foundation of China(Grant No.11774320)the Dean Foundation of China Academy of Engineering Physics(Grant No.201501040)。
文摘The cooper pairs in the heavy-fermion superconductor CeCu2Si2 are formed of heavy fermions.Therefore,the heavy fermions are fundamental to the emergence of unconventional superconductivity and associated non-Fermi-liquid behavior in the normal state.The interplay between localization and itinerancy manifested on the electronic structure is key for understanding the heavyfermion behavior.Here,via the first-principle density functional theory(DFT)combined with single-site dynamical mean-field theory(DMFT),we investigate the temperature(T)evolution of the electronic structure of CeCu2Si2 in the normal state,focusing on the role of the 4f states in the low energy regime.Two characteristic temperature scales of this evolution,which accompanied the heavy-fermion formation,are established.The coherence onset temperature is around 130K,whereas the heavy-fermion band formation temperature is between 40 and 80K;both characteristic temperature scales are higher than the transport coherence temperature.Furthermore,the heavy-fermion formation is confirmed by calculating its effective mass variation with the temperature.Based on the calculated T-dependent evolution of the 4 f orbital occupancy and electronic structure,an explanation on the behavior of the temperature evolution of the correlation strength of CeCu2Si2 is provided.Our results offer a comprehensive microscopic picture of the heavy-fermion formation in CeCu2Si2,which is essential for further understanding the emergent superconducting pairing mechanism.
基金Project supported by the National Natural Science Foundation of China(No.61264008)
文摘High pressure has a significant influence onβ-FeSi_2 band gaps and optical absorption tuning.In this work,using density functional theory,we investigate the effect of high pressure on the optical absorption behavior of aβ-FeSi_2（100）/Si（001） interface with some Si vacancies.As the pressure increases,the optical absorption peak down-shifts firstly,reach minimum values,and then un-shifts slowly.The electronic orbital analysis indicates that the electronic transition between the highest occupied states and the lowest unoccupied states mainly originate from Fe atoms at the interface regions.Structural analysis discloses that the Si（001） slab partially offsets the pressure exerted on theβ-FeSi_2（100） interface,but this effect will become weaker with further increasing pressure,and this physical mechanism plays an important role in its optical absorption behavior.
