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
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.
