The effect of In doping on the electronic structure and optical properties of SrTiO3 is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory ...The effect of In doping on the electronic structure and optical properties of SrTiO3 is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory （DFT）. The calculated results reveal that due to the hole doping, the Fermi level shifts into valence bands （VBs） for SrTi1-x InxO3 with x = 0.125 and the system exhibits p-type degenerate semiconductor features. It is suggested according to the density of states （DOS） of SrTi0.875In0.125O3 that the band structure of p-type SrTIO3 can be described by a rigid band model. At the same time, the DOS shifts towards high energies and the optical band gap is broadened. The wide band gap, small transition probability and weak absorption due to the low partial density of states （PDOS） of impurity in the Fermi level result in the optical transparency of the film. The optical transmittance of In doped SrTiO3 is higher than 85% in a visible region, and the transmittance improves greatly. And the cut-off wavelength shifts into a blue-light region with the increase of In doping concentration.展开更多
Zinc oxide （ZnO） is one of the most promising and frequently used semiconductor materials. In-doped nanos- tructure ZnO thin films are grown on p-type gallium nitride substrates by employing the simultaneous rf and ...Zinc oxide （ZnO） is one of the most promising and frequently used semiconductor materials. In-doped nanos- tructure ZnO thin films are grown on p-type gallium nitride substrates by employing the simultaneous rf and dc magnetron co-sputtering technique. The effect of In-doping on structural, morphological and electrical properties is studied. The different dopant concentrations are accomplished by varying the direct current power of the In target while keeping the fixed radio frequency power of the ZnO target through the co-sputtering deposition technique by using argon as the sputtering gas at ambient temperature. The structural analysis confirms that all the grown thin films preferentially orientate along the c-axis with the wurtzite hexagonal crystal structure without having any kind of In oxide phases. The presenting Zn, 0 and In elements＇ chemical compositions are identified with EDX mapping analysis of the deposited thin films and the calculated M ratio has been found to decrease with the increasing In power. The surface topographies of the grown thin films are examined with the atomic force microscope technique. The obtained results reveal that the grown film roughness increases with the In power. The Hall measurements ascertain that all the grown films have n-type conductivity and also the other electrical parameters such as resistivity,mobility and carrier concentration are analyzed.展开更多
The plastic deformation of semiconductors,a process critical to their mechanical and electronic properties,involves various mechanisms such as dislocation motion and phase transition.Here,we systematically examined th...The plastic deformation of semiconductors,a process critical to their mechanical and electronic properties,involves various mechanisms such as dislocation motion and phase transition.Here,we systematically examined the temperature-dependent Peierls stress for 30°and 90°partial dislocations in cadmium telluride(CdTe),using a combination of molecular statics and molecular dynamics simulations with a machine-learning force field,as well as density functional theory simulations.Our findings reveal that the 0 K Peierls stresses for these partial dislocations in CdTe are relatively low,ranging from 0.52 GPa to 1.46 GPa,due to its significant ionic bonding characteristics.Notably,in the CdTe system containing either a 30°Cd-core or 90°Te-core partial dislocation,a phase transition from the zinc-blende phase to theβ-Sn-like phase is favored over dislocation motion.This suggests a competitive relationship between these two mechanisms,driven by the bonding characteristics within the dislocation core and the relatively low phase transition stress of∼1.00 GPa.Furthermore,we observed a general trend wherein the Peierls stress for partial dislocations in CdTe exhibits a temperature dependence,which decreases with increasing temperature,becoming lower than the phase transition stress at elevated temperatures.Consequently,the dominant deformation mechanism in CdTe shifts from solid-state phase transition at low temperatures to dislocation motion at high temperatures.This investigation uncovers a compelling interplay between dislocation motion and phase transition in the plastic deformation of CdTe,offering profound insights into the mechanical behavior and electronic performance of CdTe and other II-VI semiconductors.展开更多
Cadmium telluride(CdTe),which has a high average atomic number and a unique band structure,is a leading material for room-temperature X/γ-ray detectors.Resistivity and mobility are the two most important properties o...Cadmium telluride(CdTe),which has a high average atomic number and a unique band structure,is a leading material for room-temperature X/γ-ray detectors.Resistivity and mobility are the two most important properties of detector-grade CdTe single crystals.However,despite decades of research,the fabrication of high-resistivity and high-mobility CdTe single crystals faces persistent challenges,primarily because the stoichiometric composition cannot be well controlled owing to the high volatility of Cd under high-temperature conditions.This volatility introduces Te inclusions and cadmium vacancies(V_(Cd))into the as-grown CdTe ingot,which significantly degrades the device performance.In this study,we successfully obtained detector-grade CdTe single crystals by simultaneously employing a Cd reservoir and chlorine(Cl)dopants via a vertical gradient freeze(VGF)method.By installing a Cd reservoir,we can maintain the Cd pressure under the crystal growth conditions,thereby preventing the accumulation of Te in the CdTe ingot.Additionally,the existence of the Cl dopant helps improve the CdTe resistivity by minimizing V_(Cd)density through the formation of an acceptor complex(Cl_(Te)-V_(Cd))^(-1).The crystalline quality of the obtained CdTe(Cl)was evidenced by a reduction in large Te inclusions,high optical transmission(60%),and a sharp absorption edge(1.456 eV).The presence of substitutional Cl dopants,known as Cl_(Te)^(+),simultaneously supports the record high resistivity of 1.5×10^(10)Ω·cm and remarkable electron mobility of 1075±88 cm^(2)V^(-1)s^(-1)simultaneously,has been confirmed by photoluminescence spectroscopy.Moreover,using our crystals,we fabricated a planar detector withμτ_(e)of(1.11±0.04)×10^(-4)cm^(2)∕V,which performed with a decent radiation-detection feature.This study demonstrates that the vapor-pressure-controlled VGF method is a viable technical route for fabricating detector-grade CdTe crystals.展开更多
Thiol-capping of CdTe nanocrystals were prepared in aqueous solution. The emission wavelengths of CdTe nanocrystals could be tuned by the refluxing time. Bioinorganic conjugates between CdTe nanocrystals and BSA were ...Thiol-capping of CdTe nanocrystals were prepared in aqueous solution. The emission wavelengths of CdTe nanocrystals could be tuned by the refluxing time. Bioinorganic conjugates between CdTe nanocrystals and BSA were formed via electrostatic/coordinate self-assembly. The photoluminescence intensity of the bioinorganic conjugates was improved obviously. BSA could stabilize the CdTe nanocrystals, and the bioinorganic conjugates at room temperature were stable for a long time. We also demonstrated that CdTe nanocrystals could be blocked with BSA and avoid the nonspecific adsorption.展开更多
A variety of polymerizable surfactants were used for aqueous CdTe nanocrystals encapsulation. The luminescent intensity and the solubility of surfactants encapsulated with CdTe nanocrystals can be tailored by choosing...A variety of polymerizable surfactants were used for aqueous CdTe nanocrystals encapsulation. The luminescent intensity and the solubility of surfactants encapsulated with CdTe nanocrystals can be tailored by choosing the surfactants with different hydrocarbon chain lengths. The ability to encapsulate different color emission nanocrystals with polymerizable surfactants gives great promise for the fabrication of transparent bulk nanocrystal-polymer hybrids.展开更多
基金Project supported by the Natural Science Foundation of Shaanxi Province, China （Grant No 2005F06）.
文摘The effect of In doping on the electronic structure and optical properties of SrTiO3 is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory （DFT）. The calculated results reveal that due to the hole doping, the Fermi level shifts into valence bands （VBs） for SrTi1-x InxO3 with x = 0.125 and the system exhibits p-type degenerate semiconductor features. It is suggested according to the density of states （DOS） of SrTi0.875In0.125O3 that the band structure of p-type SrTIO3 can be described by a rigid band model. At the same time, the DOS shifts towards high energies and the optical band gap is broadened. The wide band gap, small transition probability and weak absorption due to the low partial density of states （PDOS） of impurity in the Fermi level result in the optical transparency of the film. The optical transmittance of In doped SrTiO3 is higher than 85% in a visible region, and the transmittance improves greatly. And the cut-off wavelength shifts into a blue-light region with the increase of In doping concentration.
基金Supported by the RU Top-Down under Grant No 1001/CSS/870019
文摘Zinc oxide （ZnO） is one of the most promising and frequently used semiconductor materials. In-doped nanos- tructure ZnO thin films are grown on p-type gallium nitride substrates by employing the simultaneous rf and dc magnetron co-sputtering technique. The effect of In-doping on structural, morphological and electrical properties is studied. The different dopant concentrations are accomplished by varying the direct current power of the In target while keeping the fixed radio frequency power of the ZnO target through the co-sputtering deposition technique by using argon as the sputtering gas at ambient temperature. The structural analysis confirms that all the grown thin films preferentially orientate along the c-axis with the wurtzite hexagonal crystal structure without having any kind of In oxide phases. The presenting Zn, 0 and In elements＇ chemical compositions are identified with EDX mapping analysis of the deposited thin films and the calculated M ratio has been found to decrease with the increasing In power. The surface topographies of the grown thin films are examined with the atomic force microscope technique. The obtained results reveal that the grown film roughness increases with the In power. The Hall measurements ascertain that all the grown films have n-type conductivity and also the other electrical parameters such as resistivity,mobility and carrier concentration are analyzed.
基金supported by the National Science Foundation(No.CMMI-2019459).
文摘The plastic deformation of semiconductors,a process critical to their mechanical and electronic properties,involves various mechanisms such as dislocation motion and phase transition.Here,we systematically examined the temperature-dependent Peierls stress for 30°and 90°partial dislocations in cadmium telluride(CdTe),using a combination of molecular statics and molecular dynamics simulations with a machine-learning force field,as well as density functional theory simulations.Our findings reveal that the 0 K Peierls stresses for these partial dislocations in CdTe are relatively low,ranging from 0.52 GPa to 1.46 GPa,due to its significant ionic bonding characteristics.Notably,in the CdTe system containing either a 30°Cd-core or 90°Te-core partial dislocation,a phase transition from the zinc-blende phase to theβ-Sn-like phase is favored over dislocation motion.This suggests a competitive relationship between these two mechanisms,driven by the bonding characteristics within the dislocation core and the relatively low phase transition stress of∼1.00 GPa.Furthermore,we observed a general trend wherein the Peierls stress for partial dislocations in CdTe exhibits a temperature dependence,which decreases with increasing temperature,becoming lower than the phase transition stress at elevated temperatures.Consequently,the dominant deformation mechanism in CdTe shifts from solid-state phase transition at low temperatures to dislocation motion at high temperatures.This investigation uncovers a compelling interplay between dislocation motion and phase transition in the plastic deformation of CdTe,offering profound insights into the mechanical behavior and electronic performance of CdTe and other II-VI semiconductors.
基金supported by the National Key R&D Program(Nos.2023YFE0108500 and 2023YFF0719500)the National Natural Science Foundation of China(Nos.52072300 and 52302199)+2 种基金the Guangdong Basic and Applied Basic Research Foundation(No.2022A1515110538)Key Research and Development Program of Shaanxi(No.2023-GHZD-48)the Fundamental Research Funds for the Central Universities.
文摘Cadmium telluride(CdTe),which has a high average atomic number and a unique band structure,is a leading material for room-temperature X/γ-ray detectors.Resistivity and mobility are the two most important properties of detector-grade CdTe single crystals.However,despite decades of research,the fabrication of high-resistivity and high-mobility CdTe single crystals faces persistent challenges,primarily because the stoichiometric composition cannot be well controlled owing to the high volatility of Cd under high-temperature conditions.This volatility introduces Te inclusions and cadmium vacancies(V_(Cd))into the as-grown CdTe ingot,which significantly degrades the device performance.In this study,we successfully obtained detector-grade CdTe single crystals by simultaneously employing a Cd reservoir and chlorine(Cl)dopants via a vertical gradient freeze(VGF)method.By installing a Cd reservoir,we can maintain the Cd pressure under the crystal growth conditions,thereby preventing the accumulation of Te in the CdTe ingot.Additionally,the existence of the Cl dopant helps improve the CdTe resistivity by minimizing V_(Cd)density through the formation of an acceptor complex(Cl_(Te)-V_(Cd))^(-1).The crystalline quality of the obtained CdTe(Cl)was evidenced by a reduction in large Te inclusions,high optical transmission(60%),and a sharp absorption edge(1.456 eV).The presence of substitutional Cl dopants,known as Cl_(Te)^(+),simultaneously supports the record high resistivity of 1.5×10^(10)Ω·cm and remarkable electron mobility of 1075±88 cm^(2)V^(-1)s^(-1)simultaneously,has been confirmed by photoluminescence spectroscopy.Moreover,using our crystals,we fabricated a planar detector withμτ_(e)of(1.11±0.04)×10^(-4)cm^(2)∕V,which performed with a decent radiation-detection feature.This study demonstrates that the vapor-pressure-controlled VGF method is a viable technical route for fabricating detector-grade CdTe crystals.
文摘Thiol-capping of CdTe nanocrystals were prepared in aqueous solution. The emission wavelengths of CdTe nanocrystals could be tuned by the refluxing time. Bioinorganic conjugates between CdTe nanocrystals and BSA were formed via electrostatic/coordinate self-assembly. The photoluminescence intensity of the bioinorganic conjugates was improved obviously. BSA could stabilize the CdTe nanocrystals, and the bioinorganic conjugates at room temperature were stable for a long time. We also demonstrated that CdTe nanocrystals could be blocked with BSA and avoid the nonspecific adsorption.
文摘A variety of polymerizable surfactants were used for aqueous CdTe nanocrystals encapsulation. The luminescent intensity and the solubility of surfactants encapsulated with CdTe nanocrystals can be tailored by choosing the surfactants with different hydrocarbon chain lengths. The ability to encapsulate different color emission nanocrystals with polymerizable surfactants gives great promise for the fabrication of transparent bulk nanocrystal-polymer hybrids.
