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2D tetragonal transition-metal phosphides: an ideal platform to screen metal shrouded crystals for multifunctional applications
Nanoscale ( IF 5.8 ) Pub Date : 2020/03/05 , DOI: 10.1039/d0nr00092b Qinxi Liu 1, 2, 3, 4, 5 , Jianpei Xing 1, 2, 3, 4, 5 , Zhou Jiang 1, 2, 3, 4, 5 , Xue Jiang 1, 2, 3, 4, 5 , Yi Wang 1, 2, 3, 4, 5 , Jijun Zhao 1, 2, 3, 4, 5
Nanoscale ( IF 5.8 ) Pub Date : 2020/03/05 , DOI: 10.1039/d0nr00092b Qinxi Liu 1, 2, 3, 4, 5 , Jianpei Xing 1, 2, 3, 4, 5 , Zhou Jiang 1, 2, 3, 4, 5 , Xue Jiang 1, 2, 3, 4, 5 , Yi Wang 1, 2, 3, 4, 5 , Jijun Zhao 1, 2, 3, 4, 5
Affiliation
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Two-dimensional (2D) metal shrouded crystals, a new kind of conceptional material, have attracted remarkable attention due to their unique properties. Here, we propose a novel class of 2D metal shrouded materials, tetragonal transition-metal phosphides (TM2Ps), which show peculiar features of coexistence of in-plane TM–P covalent bonds and TM–TM interlayer metallic bonds. From a combination of high throughput searching and first-principles calculations, Fe2P, Co2P, Ni2P, Ru2P, and Pd2P monolayer sheets stand out because they simultaneously have high thermal, dynamical, and mechanical stability. All these five TM2P materials are metals, especially Pd2P, which can be a promising catalyst for the hydrogen evolution reaction with a very low overpotential. Moreover, these 2D TM2Ps show good ductility since they can withstand a tensile strain of up to 45%. Even in the large strain range, the strengthened interlayer TM–TM metallic bonds dominate the deformation behavior, and the corresponding metallicity of 2D TM2Ps is well preserved. Due to the competition between the d–d direct exchange and d–p–d superexchange interactions, Fe2P behaves as an antiferromagnetic material with a TN of 23 K, while Co2P is a ferromagnetic material with a TC of 580 K. Our results not only enrich the database of 2D metal shrouded crystals, but also provide novel 2D materials as promising candidates for multifunctional applications in nanoelectronics, spintronics and electrocatalysis.
中文翻译：
2D四方过渡金属磷化物：筛选用于多功能应用的金属包覆晶体的理想平台
二维（2D）金属包覆晶体是一种新型概念材料，由于其独特的性能而引起了人们的极大关注。在这里，我们提出了一类新型的二维金属包覆材料，即四方过渡金属磷化物（TM 2 Ps），它们显示出面内TM-P共价键和TM-TM层间金属键共存的特殊特征。从高通量搜索和第一性原理计算的结合来看，Fe 2 P，Co 2 P，Ni 2 P，Ru 2 P和Pd 2 P单层薄板脱颖而出，因为它们同时具有很高的热，动力和机械稳定性。所有这五种TM 2 P材料都是金属，尤其是Pd2 P，它可能是氢气释放反应的有前途的催化剂，具有非常低的超电势。此外，这些2D TM 2 Ps具有良好的延展性，因为它们可以承受高达45％的拉伸应变。即使在较大的应变范围内，增强的层间TM-TM金属键也主导了变形行为，并且很好地保留了2D TM 2 Ps的相应金属性。由于d-d直接交换和d-P-d超交换相互作用之间的竞争，铁2个P表现为反铁磁材料具有Ť Ñ 23的K，而钴2 P是铁磁材料与Ť Ç 580K。我们的结果不仅丰富了2D金属包覆晶体的数据库，而且还提供了新颖的2D材料，它们有望在纳米电子，自旋电子学和电催化方面的多功能应用。
更新日期：2020-03-27
中文翻译：
2D四方过渡金属磷化物：筛选用于多功能应用的金属包覆晶体的理想平台
二维（2D）金属包覆晶体是一种新型概念材料，由于其独特的性能而引起了人们的极大关注。在这里，我们提出了一类新型的二维金属包覆材料，即四方过渡金属磷化物（TM 2 Ps），它们显示出面内TM-P共价键和TM-TM层间金属键共存的特殊特征。从高通量搜索和第一性原理计算的结合来看，Fe 2 P，Co 2 P，Ni 2 P，Ru 2 P和Pd 2 P单层薄板脱颖而出，因为它们同时具有很高的热，动力和机械稳定性。所有这五种TM 2 P材料都是金属，尤其是Pd2 P，它可能是氢气释放反应的有前途的催化剂，具有非常低的超电势。此外，这些2D TM 2 Ps具有良好的延展性，因为它们可以承受高达45％的拉伸应变。即使在较大的应变范围内，增强的层间TM-TM金属键也主导了变形行为，并且很好地保留了2D TM 2 Ps的相应金属性。由于d-d直接交换和d-P-d超交换相互作用之间的竞争，铁2个P表现为反铁磁材料具有Ť Ñ 23的K，而钴2 P是铁磁材料与Ť Ç 580K。我们的结果不仅丰富了2D金属包覆晶体的数据库，而且还提供了新颖的2D材料，它们有望在纳米电子，自旋电子学和电催化方面的多功能应用。
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