Y3Al5O12:Ce3+ is the most famous phosphor material due to its excellent photolumincent properties.Here,through first-principles calculation,the effect of carbon interstitial defects on Y3Al5O12:Ce3+phosphor was invest...Y3Al5O12:Ce3+ is the most famous phosphor material due to its excellent photolumincent properties.Here,through first-principles calculation,the effect of carbon interstitial defects on Y3Al5O12:Ce3+phosphor was investigated. It is found that the carbon interstitials tend to occupy the next-nearest sites of Ce3+ion in Y3Al5O12:Ce3+ lattice. Specially,these interstitial defects can shorten the Ce3+-O2-bond length, leading to a larger crystal field splitting of 5 d orbital of the Ce3+atom and bigger 5 d centroid shift.These two factors cause the emission spectrum of Y3Al5O12(C):Ce3+red shift compared with that of Y3Al5O12:Ce3+. Moreover, with our comparison experiment, we find that the Y3Al5O12(C):Ce3+ has an obvious red shift compared with that of Y3Al5O12:Ce3+system,which is in accord with our first principles calculation. Our work systematically investigates the impact of the carbon interstitial defect on Y3Al5O12:Ce3+,and provides a new route to tune the emission spectrum in Y3Al5O12:Ce3+.展开更多
基金Project supported by the National Basic Research Program of China(2014CB643801)
文摘Y3Al5O12:Ce3+ is the most famous phosphor material due to its excellent photolumincent properties.Here,through first-principles calculation,the effect of carbon interstitial defects on Y3Al5O12:Ce3+phosphor was investigated. It is found that the carbon interstitials tend to occupy the next-nearest sites of Ce3+ion in Y3Al5O12:Ce3+ lattice. Specially,these interstitial defects can shorten the Ce3+-O2-bond length, leading to a larger crystal field splitting of 5 d orbital of the Ce3+atom and bigger 5 d centroid shift.These two factors cause the emission spectrum of Y3Al5O12(C):Ce3+red shift compared with that of Y3Al5O12:Ce3+. Moreover, with our comparison experiment, we find that the Y3Al5O12(C):Ce3+ has an obvious red shift compared with that of Y3Al5O12:Ce3+system,which is in accord with our first principles calculation. Our work systematically investigates the impact of the carbon interstitial defect on Y3Al5O12:Ce3+,and provides a new route to tune the emission spectrum in Y3Al5O12:Ce3+.
