The poor stability of lead halide perovskites poses a critical challenge for realizing potential applications.Constructing latticed-matched perovskite/BaWO_(4) heterostructures is highly advantageous for achieving enh...The poor stability of lead halide perovskites poses a critical challenge for realizing potential applications.Constructing latticed-matched perovskite/BaWO_(4) heterostructures is highly advantageous for achieving enhanced stability.However,there is limited knowledge about the interfacial properties.Herein,we conducted combined first-principles and experimental investigations of the perovskite/BaWO_(4) heterostructures in this work.First,eight different interfacial configurations were constructed and investigated systematically.The influence of surface terminations on interfacial properties was examined through the adhesive strength and electronic structures.The results of adhesion work suggest that the MAPbBr_(3)/BaWO_(4) configurations possess stronger interfacial interaction than the CsPbBr_(3)/BaWO_(4) configurations.The formation of BaW/PbBr and BaW/MAPb configurations was more facile compared to their counterparts.The interfacial charge transfer direction,potential difference,and valence band edges of the perovskite/BaWO_(4) heterostructures were found to be significantly influenced by the surface termination of BaWO_(4).The absorption intensity of the perovskite/BaWO_(4) heterostructures is significantly affected by the surface termination of the perovskite.Finally,the CsPbBr_(3)/BaWO_(4) heterostructure was fabricated and characterized,thereby validating the first-principles predictions.This study provides a fundamental contribution to establishing perovskite/BaWO_(4) heterostructures for the advancement of perovskite-based optoelectronic devices.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.12381240132)the China Scholarship Council(Grant No.202308410380)+1 种基金the Postgraduate Education Reform and Quality Improvement Project of Henan Province(Grant No.YJS2023JD60)the Henan International Joint Laboratory of Nanocomposite Sensing Materials.
文摘The poor stability of lead halide perovskites poses a critical challenge for realizing potential applications.Constructing latticed-matched perovskite/BaWO_(4) heterostructures is highly advantageous for achieving enhanced stability.However,there is limited knowledge about the interfacial properties.Herein,we conducted combined first-principles and experimental investigations of the perovskite/BaWO_(4) heterostructures in this work.First,eight different interfacial configurations were constructed and investigated systematically.The influence of surface terminations on interfacial properties was examined through the adhesive strength and electronic structures.The results of adhesion work suggest that the MAPbBr_(3)/BaWO_(4) configurations possess stronger interfacial interaction than the CsPbBr_(3)/BaWO_(4) configurations.The formation of BaW/PbBr and BaW/MAPb configurations was more facile compared to their counterparts.The interfacial charge transfer direction,potential difference,and valence band edges of the perovskite/BaWO_(4) heterostructures were found to be significantly influenced by the surface termination of BaWO_(4).The absorption intensity of the perovskite/BaWO_(4) heterostructures is significantly affected by the surface termination of the perovskite.Finally,the CsPbBr_(3)/BaWO_(4) heterostructure was fabricated and characterized,thereby validating the first-principles predictions.This study provides a fundamental contribution to establishing perovskite/BaWO_(4) heterostructures for the advancement of perovskite-based optoelectronic devices.
