n型SrTiO_3的热电性质研究

Study on Pyroelectricity Properties of SrTiO_3 out of Type N

文章根据第一性原理研究了立方钙钛矿SrTiO_3的结构参数、电子结构。立方SrTiO_3的结构参数与已有理论和实验值均符合得很好。能带结构研究表明,SrTiO_3的间接带隙(Γ→R)和直接带隙(Γ→Γ)分别是2.69和3.26 e V。在电子结构和已有实验数据基础上使用Boltzmann输运理论研究了SrTiO_3的输运性质,并进一步研究了ZT优值随载流子浓度和温度的变化,结果表明,n型立方SrTiO_3有望应用于高温热电材料。

This paper studies on the structural parameters and the electronic structure of cubic per- ovskite SrTiO3 by first principles. The structural parameters of cubic SrTiO3 are in good coincidence with ex- isting theories and experimental values. Study on the energy band structure shows that indirect band gap （F→R）and direct band gap （F→F） of SrTiO3 are respectively 2.69 and 3.26 eV. Based on the electronic structure and existing experimental data, Boltzmann transport theory is applied to study the transport proper- ties of SrTiO3, and further study that figure of merit ZT changes in the wake of the carrier concentration and temperature. The results show that N-type cubic SrTiO3 is expected to be applied to high-heat pyroelectricity materials.