Collective Magnetism in 2D Polymer Made of C‐Doped Triangular Boron Nitride Nanoflakes,Advanced Theory and Simulations

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Collective Magnetism in 2D Polymer Made of C‐Doped Triangular Boron Nitride Nanoflakes
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-03-26 , DOI: 10.1002/adts.202100028
Khalid N. Anindya ₁ , Alain Rochefort ₁

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The electronic and magnetic properties of 2D polymer built from triangular boron nitride monomers (tBN) doped with C atom are investigated with first‐principles DFT calculations. Polymers made of pure tBN are insulators as pristine h‐BN, but substituting the central B(N) by C atom in tBN(NB) spontaneously leads to the creation of a spin‐polarized ground state polymer. Moreover, the ground state of C‐doped polymer is an open‐shell semiconductor in which both Dirac and flat bands coexist nearby Fermi level while the nearest excited state is a closed‐shell semi‐metal where the Dirac cone crossed Fermi level. The triangular shape of the monomer, the nature of atomic substitution, and the relative position of C‐dopant among the 2D polymer are contributing to create a strong collective magnetism in conjunction with a significant orbital overlap between C‐dopants separated by 1.0 nm. This collective magnetism is totally suppressed in (CtBN‐CtNB) copolymer arrangement, where the material shows a semiconducting gap with no spin‐polarization and strongly localized states around Fermi level. The results predict a 2D material with long range metal free magnetic ordering, in conjunction with high carrier mobilities from Dirac bands and anisotropic shapes of topological states, that opens the door for 2D organic spintronic applications.

中文翻译：

由C掺杂的三角形氮化硼纳米薄片制成的2D聚合物中的集体磁性

用第一性原理DFT计算研究了由掺有C原子的三角形氮化硼单体（tBN）构建的2D聚合物的电子和磁性。由纯tBN制成的聚合物是绝缘体，就像原始的h-BN一样，但是将中心B（N）替换为tBN（NB）中的C原子会自发产生自旋极化的基态聚合物。此外，C掺杂聚合物的基态是开壳半导体，其中狄拉克和平坦带在费米能级附近共存，而最接近的激发态是迪拉克锥与费米能级交叉的密闭半金属。单体的三角形形状，原子取代的性质，C掺杂剂在2D聚合物中的相对位置有助于产生强的集体磁性，并且C掺杂剂之间相隔1.0 nm的轨道明显重叠。在（CtBN-CtNB）共聚物排列中，这种集体磁性被完全抑制，其中材料显示出半导体间隙，没有自旋极化并且在费米能级附近出现强局部化状态。结果预测了具有长距离金属自由磁有序性的2D材料，以及来自Dirac谱带的高载流子迁移率和拓扑状态的各向异性形状，这为2D有机自旋电子学应用打开了大门。该材料显示出一个半导电间隙，没有自旋极化，并且在费米能级附近具有很强的局部态。结果预测了具有长距离金属自由磁有序性的2D材料，以及来自Dirac谱带的高载流子迁移率和拓扑状态的各向异性形状，这为2D有机自旋电子学应用打开了大门。该材料显示出一个半导电间隙，没有自旋极化，并且在费米能级附近具有很强的局部态。结果预测了具有长距离金属自由磁有序性的2D材料，以及来自Dirac谱带的高载流子迁移率和拓扑状态的各向异性形状，这为2D有机自旋电子学应用打开了大门。

更新日期：2021-05-05

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