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采用基于密度泛函理论的第一性原理对基质材料Ba_5(PO_4)_3Cl的能带、态密度、电荷密度等进行了模拟计算。Ba_5(PO_4)_3Cl能隙值为5.039eV;Ba的5d、6s轨道能级为导带的主要组分,O的2p、2s轨道、P的3p轨道以及Cl的3p轨道是价带的主要组分;在Ba1和Ba2位置周围电荷密度相近。采用高温固相法制备得到了Ba_5(PO_4)_3Cl∶Eu~(2+)荧光粉;详细研究了Ba_5(PO_4)_3Cl∶Eu~(2+)的发光特性。该荧光粉具有245~425nm范围内较宽的激发光谱以及最强峰在436nm较窄的发射光谱。
The energy band, density of states and charge density of Ba_5 (PO_4) _3Cl were calculated by first principles based on density functional theory. The energy gap of Ba_5 (PO_4) _3Cl is 5.039eV. The 5d and 6s orbital energy levels of Ba are the main components of the conduction band. The 2p and 2s orbitals of O and the 3p orbitals of P and the 3p orbit of Cl are the main groups of the valence band The charge density around Ba1 and Ba2 is similar. Ba_5 (PO_4) _3Cl:Eu ~ (2+) phosphor was prepared by high temperature solid-state method. The luminescence properties of Ba_5 (PO_4) _3Cl:Eu ~ (2+) were studied in detail. The phosphor has a broad excitation spectrum in the 245 to 425 nm range and a narrow emission spectrum of the strongest peak at 436 nm.