Interfacial interactions and enhanced optoelectronic properties of GaN/perovskite heterostructures: insight from first-principles calculations
Interfacial interactions and enhanced optoelectronic properties of GaN/perovskite heterostructures: insight from first-principles calculations
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DOI：
10.1007/s10853-021-06014-w
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发表时间：
2021-03
影响因子：
4.5
通讯作者：
Yao Guo;Yuanbin Xue;Lianqiang Xu
中科院分区：
文献类型：
--
作者：
Yao Guo;Yuanbin Xue;Lianqiang Xu
在这项研究中，我们探讨了GaN/钙钛矿异质结构的结构，电子，光学和输运性质的密度泛函理论结合非平衡绿色函数计算。研究了四种界面构型，并在最佳理论条件下讨论了界面性质。Ga-极性N-终止界面被认为是最有利的界面配置，具有0.4 eV/Ω 2的界面结合能，而其他三个异质结构的结合能小于0.1 eV/Ω 2。结果表明，界面氮原子通过界面杂化作用对材料的结构稳定性和电子性质有显著影响。此外，还研究了界面偏析掺杂对器件性能的影响。在这项研究中提出的界面掺杂策略表现出改善的光电性能。本文采用第一性原理计算方法对晶格失配小于3%的GaN（0001）/MAPbI 3（110）界面的原子结构、电子和光学性质进行了分析。
In this study, we explored the structural, electronic, optical, and transport properties of the GaN/perovskite heterostructures using density functional theory combined with non-equilibrium Green’s function calculations. Four interfacial configurations have been studied, and the interfacial properties were discussed on the basis of the optimal theoretical situation. The Ga-polar N-termination interface was found to be the most favorable interfacial configuration, with an interfacial cohesive energy of 0.4 eV/Å2, whereas that of the other three heterostructures was less than 0.1 eV/Å2. Results showed that the interfacial nitrogen atoms had a significant impact on the structural stability and electronic properties via interfacial hybridizations. Furthermore, the influence of segregated dopants at the interface on device performance was also studied. The interfacial doping strategy proposed in this study demonstrated improved optoelectronic properties. Therefore, these results provide theoretical guidelines for developing high-performance of GaN/perovskite heterostructures in perovskite solar cells.Graphical abstractThe atomic structure, electronic and optical properties of GaN (0001)/MAPbI3 (110) interfaces with a lattice mismatch less than 3% were analyzed using first-principles calculations.