Abstract Bi2O2Se, as a member of bismuth oxychalcogenides, is regarded as a promising candidate for optoelectronic applications, such as phototransistors, photodetectors, pulsed lasers and photodiodes. Throughout the research progress of Bi2O2Se, the crystal quality of Bi2O2Se plays an important role. Using the first-principles calculations, we study the influence of Ca, one of the most abundant elements on the earth, doping in Bi2O2Se. We find that Ca doping is easy in Bi2O2Se which further induces substitution point defect CaBi. The presence of CaBi introduces a deep donor level which is favorable for a short carrier lifetime. Thus, Ca doping may be used to improve switching characteristics of Bi2O2Se-based diodes and transistors.

中文翻译：

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Bi2O2Se中Ca掺杂的影响：第一性原理研究

摘要 Bi2O2Se 作为氧硫族铋化合物的一员，被认为是光电应用的有前途的候选材料，例如光电晶体管、光电探测器、脉冲激光器和光电二极管。纵观 Bi2O2Se 的研究进展，Bi2O2Se 的晶体质量起着重要的作用。使用第一性原理计算，我们研究了地球上最丰富的元素之一 Ca 掺杂在 Bi2O2Se 中的影响。我们发现在 Bi2O2Se 中很容易掺杂 Ca，这进一步引起了取代点缺陷 CaBi。CaBi 的存在引入了有利于短载流子寿命的深施主能级。因此，可以使用 Ca 掺杂来改善基于 Bi2O2Se 的二极管和晶体管的开关特性。