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Predicting and Synthesizing Interface Stabilized 2D Layers
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DOI：10.1021/acs.chemmater.1c01064.png)
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Abstract
En 中文
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.
Keywords:
CHARGE-DENSITY-WAVE
ELECTRICAL-PROPERTIES
FERECRYSTALLINE COMPOUNDS
TRANSPORT-PROPERTIES
CRYSTAL-STRUCTURE
TRANSITION
MODULATION
M=1
N=1
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