Npj Comput. Mater.:宽带隙无铅2D材料的筛选、设计
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韩国世宗大学纳米技术与先进材料工程系的Kee-Sun Sohn教授和韩国国立顺天大学先进元件与材料工程系的Woon Bae
Park教授领导的团队,采用精英强化非支配排序遗传算法和多目标贝叶斯(NSGA-II/MOBO)杂化优化算法,实现了光伏和LED有机-无机杂化钙钛矿(HOIP)的靶向搜索过程。以DFT计算的带隙和有效质量为目标函数,采用NSGA-II/MOBO算法进行优化,以Ruddlesden-Popper(RP)结构中分子和原子的选择(n = 2)为决策变量。作者在RP结构中确定了14种有前途的无铅HOIPs(n = 2),其中适用于光伏和LED的候选材料各7种。被提名的LED靶向HOIP的HSE06带隙介于2.68~2.89
eV(GGA转换为1.91~2.04 eV),有效质量低于0.24 mo,而被提名的光伏靶向HOIP的带隙介于1.19~1.49 eV(GGA转换为0.61~0.87
eV),有效质量低于0.24 mo。作者使用AIMD计算,验证了指定HOIP的相稳定性。
该文近期发表于npj Computational Materials 8:83 (2022),英文标题与摘要如下,点击左下角“阅读原文”可以自由获取论文PDF。
Discovery of Pb-free hybrid organic–inorganic 2D perovskites using a stepwise optimization strategy
Byung Do Lee, Jin-Woong Lee, Minseuk Kim, Woon Bae Park & Kee-Sun Sohn
The current status of 2D organic–inorganic hybrid perovskites for use in photovoltaic (PV) and light-emitting diode (LED) applications lags far behind their 3D counterparts. Here, we propose a computational strategy for discovering novel perovskites with as few computing resources as possible. A tandem optimization algorithm consisting of an elitism-reinforced nondominated sorting genetic algorithm (NSGA-II) and a multiobjective Bayesian optimization (MOBO) algorithm was used for density functional theory (DFT) calculations. The DFT-calculated band gap and effective mass were taken as objective functions to be optimized, and the constituent molecules and elements of a Ruddlesden–Popper (RP) structure (n = 2) were taken as decision variables. Fourteen previously unknown RP perovskite candidates for PV and LED applications were discovered as a result of the NSGA-II/MOBO algorithm. Thereafter, more accurate DFT calculations based on the HSE06 exchange correlation functional and ab initio molecular dynamics (AIMD) were conducted for the discovered 2D perovskites to ensure their validity.
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