In the current work phase stability, band structure, and optoelectronic response of strontium titanate (STO) with doping of lithium (Li), potassium (K) and beryllium (Be) have been investigated in detail for possible application in semiconductor devices. The partial replacement of Sr-atoms with the Li-, K- and Be-atoms modify the structural parameters to a certain extent and remodeled the band gap of intrinsic STO with the occurrence of newly formed k-points. There is an increase in bandgap of pure STO with Li and K doping from 1.792 eV to 1.897 eV and to 1.888 eV, respectively. But in case of Be doping its value decreases to 1.620 eV. For pure and doped STO, the bandgap nature remains unchanged i.e. indirect bandgap. Several optical parameters are observed to be affected by the doping. For instance, the absorption edge is moved to low energy (0.32 eV-0.02 eV, red shift) for Be-doped STO. We have also observed an increase in static refractive index (2.49–4.6).

在当前的工作阶段中，已对钛酸锶（STO）掺杂锂（Li），钾（K）和铍（Be）的稳定性，能带结构和光电响应进行了详细研究，以用于半导体器件中。用Li，K和Be原子部分取代Sr原子会在一定程度上改变结构参数，并随着新形成的k的出现而重塑本征STO的带隙。点。Li和K掺杂的纯STO的带隙分别从1.792 eV增加到1.897 eV和1.888 eV。但是在掺杂的情况下，其值降低到1.620 eV。对于纯STO和掺杂STO，带隙性质保持不变，即间接带隙。观察到几个光学参数受掺杂影响。例如，对于Be掺杂的STO，吸收边移至低能量（0.32 eV-0.02 eV，红移）。我们还观察到了静态折射率的增加（2.49至4.6）。