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Jang Taehwan,Paik Dooam,Shin Seung‐Jae,Kim Hyungjun 대한화학회 2022 Bulletin of the Korean Chemical Society Vol.43 No.4
Solid–liquid interfaces are ubiquitous in scientifically and technologically important systems, and they govern complex chemophysical processes such as those in electrochemistry and heterogeneous catalysis. Atomic-level elucidation of interfacial structures has been extensively pursued; however, related research is still limited. A major obstacle lies in the intrinsic character of interfaces: they are located between two bulk phases that make the application of spectroscopic or surface-science techniques be difficult. Although this suggests the possibility of employing computational approaches to explore interfacial structures, modern molecular simulation methods suffer from an inability to simulate large interfacial systems in a sufficient time scale at the allatom resolution. To develop a method capable of simulating solid–liquid interfaces, we have been developing a mean-field quantum mechanics/molecular mechanics (QM/MM) method. This Review briefly summarizes the theoretical background of mean-field QM/MM, as well as recent efforts to advance it. Furthermore, we summarize several studies performed based on this method.
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Yoonhoo Ha,Yoosang Son,Dooam Paik,Ki-Ha Hong,Hyungjun Kim 대한금속·재료학회 2023 ELECTRONIC MATERIALS LETTERS Vol.19 No.6
Metal halide perovskites (MHPs) have attracted considerable attentions as promising candidates for next-generation optoelectronic devices, such as light-emitting diode (LED), owing to their outstanding photophysical properties. Nanostructuring is considered an essential approach to facilitate the bright emission of MHPs, which entails an increase in the surface domain that can directly aff ect the carrier dynamics. However, a comprehensive understanding of the surface termination eff ect on the photodynamic properties of MHPs is still lacking. Herein, we systematically investigate the eff ect of surface termination on the carrier recombination dynamics of CsPbBr 3 using ab-initio non-adiabatic molecular dynamics simulations. We found separate localizations of electron and hole carriers in the vicinity of the more and less coordinated inorganic polyhedral, respectively, which can be explained by the energy level changes associated with the modifi cations in Pb–Br bond lengths and their anharmonicity. This leads to the spatial separation of charge carriers, which retards the radiative kinetics more than the non-radiative one, reducing the photoluminescence quantum yield (PLQY). We further found that the homogenous linewidth is broadened upon introduction of surface terminations. Thus, our study suggests a possible LED-performance degradation mechanism due to surface termination, and thereby proposes guidelines for enhancing the light-emission properties of nanostructured MHPs.
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