II、VII族元素与N掺杂β-Bi2O3的p型形成机制研究,The Journal of Physical Chemistry C

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II、VII族元素与N掺杂β-Bi2O3的p型形成机制研究
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2023-12-12 , DOI: 10.1021/acs.jpcc.3c04951
Jincheng Wang ₁ , Hongchun Zheng ₁ , Bo Kong ₁ , Xiang Xu ₁ , Min Zhang ₁ , Zhenzhen Feng ₂ , Wentao Wang ₃

Affiliation

_{在这项工作中，通过第 VII 族（F、Cl、Br、I）和第 II 族（Be、Mg、Ca、Sr）对本征 n 型 β-Bi 2} O ₃进行 p 型和 n 型掺杂修饰的可行性使用第一原理混合泛函计算对元素和 N 进行了系统研究。值得注意的是，与著名的N掺杂ZnO案例相比，N掺杂β-Bi ₂ O ₃中的p型修饰机制已经得到了广泛、仔细和可比较的探索和分析。研究发现，通过VII族元素掺杂很容易实现β-Bi ₂ O ₃中n型电导率的增强，并且F是最好的n型掺杂剂候选者。_{然而，通过II族元素掺杂实现β-Bi 2} O ₃中无意的n型半导体向p型半导体的转变是非常困难的，因为本征施主O1空位缺陷和无意的H间隙缺陷具有更强的补偿作用（供体）以及热平衡生长条件下掺杂本身的自补偿效应。幸运的是，使用NO ₂而不是这些源气体，包括N ₂、N ₂ O、NO和NH ₃或II族元素掺杂，应该更容易在β-Bi 2 _O 3_中掺杂并实现p型导电性。 O-条件差。替代缺陷 N _O2是 p 型修饰最可能的候选者。然而，由于电荷补偿效应，非平衡条件（例如高温退火）对于β-Bi ₂ O ₃获得持久的p型导电性可能至关重要。_{了解不同元素掺杂对β-Bi 2} O ₃中p型或n型电导率的影响可以进一步方便相关的实验准备和应用研究。

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Investigations on the p-Type Formation Mechanisms of Group II and VII Elements and N-Doped β-Bi2O3

In this work, the feasibility of p- and n-type doping modifications in intrinsic n-type β-Bi₂O₃ via Group VII (F, Cl, Br, I) and Group II (Be, Mg, Ca, Sr) elements as well as N have been systematically investigated using first-principles hybrid functional calculations. Notably, the p-type modification mechanism in N-doped β-Bi₂O₃ has been extensively, carefully, and comparably explored and analyzed, in contrast to the famous N-doped ZnO case. It is found that the enhancement of the n-type conductivity in β-Bi₂O₃ by Group VII element doping is easily achieved, and F is the best n-type dopant candidate. However, achieving the transition from an unintentional n-type to a p-type semiconductor in β-Bi₂O₃ is very difficult via Group II element doping because of the stronger compensation effect from the intrinsic donor O1 vacancy defect and unintentional H interstitial (donor) as well as the self-compensation effects from the doping itself under thermal equilibrium growth conditions. Fortunately, it should be easier to dope and achieve the p-type conductivity in β-Bi₂O₃ using NO₂ rather than these source gases, including N₂, N₂O, NO, and NH₃ or Group II element doping under O-poor conditions. The substitutional defect N_O2 is the most possible candidate for the p-type modification. However, because of the charge compensation effect, nonequilibrium conditions such as annealing under high temperatures may be essential in obtaining long-lasting p-type conductivity for β-Bi₂O₃. Understanding the different element doping effects on the p- or n-type conductivity in β-Bi₂O₃ can further facilitate relevant experimental preparation and application studies.

更新日期：2023-12-12

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