论文标题
通过第一原理计算超速带长钙岩半导体的电子和光学特性
Electronic and Optical Properties of Ultrawide Bandgap Perovskite Semiconductors via First Principles Calculations
论文作者
论文摘要
最新的超伴随袋中（UWBG）半导体的研究集中在GA2O3，Algan，Aln，Cubic BN和Diamond等传统材料上。然而，一些表现出单个钙钛矿结构的材料已知在3.4 eV以上的带镜产生的带隙，例如Bazro3。在这项工作中，我们建议将两种新型材料添加到UWBG半导体家族中：BA2CATEO6表现出双重钙钛矿结构和带有三重钙钛矿结构的BA2K2TE2O9。使用第一原理混合功能计算，我们预测所有研究系统的带隙高于4.5 eV，在紫外线区域具有强烈的光吸收。此外，我们表明孔有一种趋势，趋势会捕获氧原子附近的晶格扭曲，平均捕获能量为0.25 eV，有可能通过传统的化学掺杂来阻止P型电导率提高。
Recent research in ultrawide-bandgap (UWBG) semiconductors has focused on traditional materials such as Ga2O3, AlGaN, AlN, cubic BN, and diamond; however some materials exhibiting single perovskite structure have been known to yield bandgaps above 3.4 eV, such as BaZrO3. In this work we propose two novel materials to be added to the family of UWBG semiconductors: Ba2CaTeO6 exhibiting a double perovskite structure and Ba2K2Te2O9 with a triple perovskite structure. Using first principles hybrid functional calculations we predict the bandgaps of all the studied systems to be above 4.5 eV with strong optical absorption in the ultraviolet region. Furthermore, we show that holes have a tendency to get trapped through lattice distortions in the vicinity of oxygen atoms with average trapping energy of 0.25 eV,potentially preventing the enhancement of p-type conductivity through traditional chemical doping.
