Ti掺杂β-Ga_2O_3电子结构和光学性质的第一性原理计算

First-principles Study on Electronic Structure and Optical Properties of Ti-dopedβ-Ga_2O_3

采用基于密度泛函理论框架下的第一性原理计算方法,研究了Ti掺杂β-Ga2O3系统的电子结构和光学性质。计算结果表明,Ti替代八面体的Ga(2)时系统形成能最低,容易在实验上合成;Ti掺杂在导带底附近引入了浅施主能级,极大地提高了β-Ga2O3系统的导电性。Ti掺杂时稳定体系倾向于自旋极化态,且费米面处自旋极化率接近100%。光学性质的计算结果显示,Ti掺杂β-Ga2O3是极具潜力的n型紫外透明的半导体。

The electronic structure and optical properties of the Ti-doped and intrinsic β-Ga2O3 were studied by using the first-principles calculation method based on the density functional theory. Results show that Ti-doped Ga2O3 can be fabricated in experiments. The shallow donor impurity levels were introduced near the bottom of the conduction band by Ti dopant, and Ti dopants can enhance the conductivity significantly. Ti dopant induced nearly 100% spin polarization at the Fermi level. The analysis results of optical properties reveal that Ti-doped β-Ga2O3 is a promising potential candidate for n-type ultraviolet （UV） transparent conductivity oxide.