Y和C掺杂AlN电子结构和光学性质的第一性原理研究

First-principles Study on the Electronic Structure and Optical Properties of Y and C doped AlN

采用基于密度泛函理论的第一性原理方法,对本征AlN、Y掺杂AlN、C掺杂AlN以及Y和C共掺杂AlN的电子结构和光学性质进行了研究。结果表明,掺杂后能带带隙均减小,其中Y和C共掺杂AlN带隙最小,电子发生跃迁概率最大,从而增强了AlN的导电性。与本征AlN相比,各掺杂体系静态介电常数均增大,表明其电荷束缚能力和极化能力得到增强。光吸收谱表明,掺杂增强了AlN对长波的吸收范围。

The electronic structure and optical properties of intrinsic aluminium nitride(AlN),Y-doped AlN,C-doped AlN,and Y and C co-doped AlN have been investigated using the first-principles approach based on density functional theory.The results indicate that the band gap decreases with doping,with the Y and C co-doped AlN exhibiting the smallest band gap and the highest probability of electronic transitions,thus enhancing the conductivity of AlN.Compared to intrinsic AlN,the static dielectric constants of each doping system are increased,indicating enhanced charge-binding and polarization abilities.The optical absorption spectra indicate that doping enhances the absorption range of AlN for longer wavelengths.Therefore,Y and C co-doped AlN are expected to have broader application prospects in the optoelectronic field.