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(PbSe)1+δ(FeSe2)n 中的 1T-FeSe2 层─层间稳定的二维结构
Chemistry of Materials ( IF 7.2 ) Pub Date : 2023-09-05 , DOI: 10.1021/acs.chemmater.3c01096
Fischer G. Harvel 1 , Mellie Lemon 1 , Renae N. Gannon 1 , Sven P. Rudin 2 , Ping Lu 3 , Hannah R. Blackwood 1 , David C. Johnson 1
Chemistry of Materials ( IF 7.2 ) Pub Date : 2023-09-05 , DOI: 10.1021/acs.chemmater.3c01096
Fischer G. Harvel 1 , Mellie Lemon 1 , Renae N. Gannon 1 , Sven P. Rudin 2 , Ping Lu 3 , Hannah R. Blackwood 1 , David C. Johnson 1
Affiliation
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异质结构中各组成层之间的相互作用提供了稳定二维结构的机会，这在平衡相图中是找不到的。为了通过计算搜索可合成的异质结构，在空的 Pb-Fe-Se 三元相图中使用了“岛”近似。模仿潜在结构核的候选 Fe-Se“岛”被放置在 PbSe 双层之间。几个候选“岛”在计算松弛时保持稳定，包括 (PbSe) 1+δ (FeSe 2 ) 1。利用该信息， (PbSe) 1+δ (FeSe 2 ) n的前三个成员 family of compounds were synthesized using designed precursors with nanoarchitectures that match the predicted compounds. Controlling the number of atoms of each element in each deposited layer in the precursor to be near the number required to form crystalline monolayers was essential to nucleate and grow these compounds rather than more thermodynamically stable phases. The combination of the computational “island” approach with the ability to prepare precursors with the designed nanoarchitecture works synergistically to overcome the challenges of synthesizing predicted heterostructures containing new constituent structures.
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更新日期：2023-09-05
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