Predicting and Synthesizing Interface Stabilized 2D Layers
Predicting and Synthesizing Interface Stabilized 2D Layers
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DOI：
10.1021/acs.chemmater.1c01064
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发表时间：
2021-06-23
影响因子：
8.6
通讯作者：
Johnson, David C.
中科院分区：
文献类型：
--
作者：
Hamann, Danielle M.;Rudin, Sven P.;Johnson, David C.
基于密度泛函理论（DFT）计算，在VSe 2层之间的Pb 2 MnSe 3岛上，预测化合物（Pb 2 MnSe 3）（0.6）VS（e）2是动力学稳定的。这种方法不强制层间晶格匹配，提供了高度的自由度，因此非常适合研究新的不相称层错配结构形成的可能性。岛周围的自由空间是至关重要的，因为它允许原子扩散，从而探索初始配置周围的局部能量景观。（Pb 2 MnSe 3）（0.6）VSe 2是通过近无扩散反应从前体合成的，其中元素层的重复序列与预测化合物的局部组成和层序列相匹配。VSe 2层由V原子八面体配位的Se-V-Se三层组成。Pb 2 MnSe 3层由三个岩盐状平面组成，在PbSe平面之间具有MnSe层。中心MnSe平面稳定外部PbSe层的褶皱。电学性质表明，（Pb 2 Mn 1 Se 3）（0.6）VSe 2在100 K附近发生了电荷密度波跃迁，在35 K附近发生了铁磁有序跃迁.理论和实验的结合，使一个更快的收敛到新的异质结构比孤立的方法。
The compound (Pb2MnSe3)(0.6)VS(e)2 was predicted to be kinetically stable based on density functional theory (DFT) calculations on an island of Pb2MnSe3 between layers of VSe2. This approach provides a high degree of freedom by not forcing interlayer lattice match, making it ideal to investigate the likelihood of formation of new incommensurate layer misfit structures. The free space around the island is critical, as it allows atoms to diffuse and hence exploring the local energy landscape around the initial configuration. (Pb2MnSe3)(0.6)VSe2 was synthesized via a near diffusionless reaction from precursors where a repeating sequence of elemental layers matches the local composition and layer sequence of the predicted compound. The VSe2 layer consists of a Se-V-Se trilayer with octahedral coordination of the V atoms. The Pb2MnSe3 layer consists of three rock-salt-like planes, with a MnSe layer between the planes of PbSe. The center MnSe plane stabilizes the puckering of the outer PbSe layers. Electrical properties indicate that (Pb2Mn1Se3)(0.6)VSe2 undergoes a charge density wave transition at similar to 100 K and orders ferromagnetically at 35 K. The combination of theory and experiment enables a faster convergence to new heterostructures than either approach in isolation.