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We apply an alloying strategy to single-layer PtN2 and PtP2, aiming to obtain a single-layer Pt–P–N alloy with a relatively low formation energy with reference to its bulk structure. We perform structure search based on a cluster-expansion method and predict single-layer and bulk PtPN consisting of pentagonal networks. The formation energy of single-layer PtPN is significantly lower in comparison...
Single-layer materials open up tremendous opportunities for applications in nanoelectronic devices and energy technologies. We first review the four components of a materials science tetrahedron for single-layer materials. We then provide a theoretical perspective of characterizing single-layer materials. This leads to a general data-mining process to predict and computationally characterize emerging...
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