DFT calculation on p-xylene sensing mechanism of (C_(4)H_(9)NH_(3))_(2)PbI_(4) single crystal based on physisorption  

作　　者：Meng-Ya Zhu Ping He Xue-Li Yang Guang-Ze Hui Cheng-Chun Tang Guo-Feng Pan Li-Jian Bie 

机构地区：[1]School of Electronics and Information Engineering,Tianjin Key Laboratory of Electronic Materials and Devices,Hebei University of Technology,Tianjin 300401,China [2]School of Materials Science and Engineering,Tianjin Key Laboratory for Photoelectric Materials and Devices,Tianjin University of Technology,Tianjin 300384,China [3]School of Artificial Intelligence,Hebei University of Technology,Tianjin 300401,China [4]School of Materials Science and Engineering,Hebei University of Technology,Tianjin 300130,China

出　　处：《Rare Metals》2021年第6期1571-1577,共7页稀有金属（英文版）

基　　金：financially supported by the Natural Science Foundation of Hebei(Nos.F2020202027 and F2020202067);the Major National Science and Technology Special Projects(No.2016ZX02301003-004-007);the National Natural Science Foundation of China(No.21271139);the Natural Science Foundation of Tianjin(No.17JCTPJC54500)。

摘　　要：P-xylene(p-C_(8)H_(10))is extremely harmful and dangerous to human health due to high toxicity and strong carcinogenicity.Exploring sensitive material to effectively detect p-xylene is of importance.In this paper,perovskite single crystal(C_(4)H_(9)NH_(3))_(2)PbI_(4) has been successfully synthesized via solution method.The obtained product was analyzed by single crystal X-ray diffraction.With the space group Pbca,orthorhombic(C_(4)H_(9)NH_(3))_(2)PbI_(4) layered perovskite structure consists of an extended two-dimensional network of corner-sharing PbI_(6) octahedron.Single layer perovskite sheets of distorted PbI_(6) octahedron alternated with protonated n-butylammonium cation bilayers,which offers many advantages and provides the possibility of forming a gas sensor device based on the change of resistances.Density functional theory(DFT)simulations regarding the adsorption energy revealed that this organicinorganic hybrid perovskite compound has excellent selectivity toward p-xylene compared with other gases including C_(2)H_(5)OH,C_(6)H_(6),CH_(2)Cl_(2),HCHO,CH_(3)COCH_(3) and C_(7)H_(8).The calculation of electron density,density of states and electron density difference showed the sensing mechanism of p-C_(8)H_(10) is mainly derived from physical adsorption-desorption in view of electron transfer.

关 键 词：Perovskite single crystal(C_(4)H_(9)NH_(3))_(2)PbI_(4) p-xylene gas sensor Density functional theory(DFT)calculation Physical adsorption-desorption mechanism 

分 类 号：X831[环境科学与工程—环境工程] TB34[一般工业技术—材料科学与工程]