Large scale quantum dynamics investigations on the sensing mechanism of H2O, acetone, NO2 and O3 adsorption on the (MA)2Pb(SCN)2I2 surface

文献情報

出版日 2019-07-12

DOI 10.1039/C9CP02703C

インパクトファクター 3.676

著者

Shijie Zhou, Lei Tong, Yinjie Liao, Juxia Yi, Yao Qi

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要旨

The instability of organometal halide perovskites still remains a key obstacle restricting their practical application in gas sensing research. The first step in gas sensing using a semiconductor material is the recognition of a target gas through gas–solid interaction. In the current work, the adsorption mechanisms of MAPbI3–H2O, (MA)2Pb(SCN)2I2–H2O, (MA)2Pb(SCN)2I2–CH3COCH3, (MA)2Pb(SCN)2I2–NO2 and (MA)2Pb(SCN)2I2–O3 have been investigated by large-scale quantum dynamics simulations. The structural changes of the perovskite skeleton, the adsorption energy, and the charge transfer between the semiconductor material and the gas molecules have been analysed. The suitability and effectiveness of quantum dynamics simulations in adsorption mechanism research are firstly validated by comparing the humidity sensing mechanisms of MAPbI3 and (MA)2Pb(SCN)2I2. Different sensing mechanisms of (MA)2Pb(SCN)2I2 to gases with different oxidising properties have been proposed. These sensing mechanisms hopefully lay a foundation for the development of novel perovskite gas sensing materials with enhanced stability, high sensitivity, and high selectivity.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.