Electronic Structure and Stability of Two-Dimensional Molybdenene

IF 5.4 3区 材料科学 Q2 CHEMISTRY, PHYSICAL ACS Applied Energy Materials Pub Date : 2024-09-17 DOI:10.1021/acsaelm.4c0109210.1021/acsaelm.4c01092
Sabrina Smid*, Longlong Li* and Maria Fyta*, 
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Abstract

Two-dimensional (2D) molybdenene was very recently discovered as a novel 2D material, which is made up of a single layer of molybdenum atoms. Using quantum mechanical calculations, we unraveled the structural and electronic properties of 2D molybdenene. Out of the possible atomic arrangements, we find a stable and a metastable atomic configuration based on the phonon dispersion analysis. The stable molybdenene is a hexagonal phase with P4/mmm symmetry, while the metastable one is a cubic phase with P6/mmm symmetry. The electronic structure of molybdenene strongly points to metallic behavior, while two distinct bands cross its Fermi surface at its high-symmetry reciprocal projections, providing further insights into the rich and tunable electron dynamics and magnetic properties of 2D molybdenene. These essential characteristics of 2D molybdenene strongly support that this novel planar structure can complement the family of 2D materials, thus enhancing their variability and potential toward nanoelectronics applications and beyond. In view of these, we anticipate that the stable hexagonal molybdenene will be of higher importance, while the metastable material will be utilized as embedded in heterostructures, as has already proven possible in the case of other 2D metastable materials.

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二维钼烯的电子结构和稳定性
二维(2D)钼是最近发现的一种新型二维材料,由单层钼原子构成。通过量子力学计算,我们揭示了二维亚钼的结构和电子特性。在可能的原子排列中,我们根据声子色散分析找到了一种稳定的原子构型和一种易陨原子构型。稳定的二维辉钼为具有 P4/mmm 对称性的六方相,而蜕变的二维辉钼则为具有 P6/mmm 对称性的立方相。二维茂金属的电子结构强烈指向金属行为,而在其高对称性倒易投影处有两条不同的带穿过其费米面,从而进一步揭示了二维茂金属丰富而可调的电子动力学和磁学特性。二维亚钼的这些基本特征有力地证明了这种新型平面结构可以补充二维材料家族的不足,从而提高它们的可变性和在纳米电子学应用及其他领域的潜力。有鉴于此,我们预计稳定的六方钼烯将具有更重要的意义,而可蜕变材料将被用作异质结构的嵌入物,其他二维可蜕变材料已经证明了这一点。
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来源期刊
ACS Applied Energy Materials
ACS Applied Energy Materials Materials Science-Materials Chemistry
CiteScore
10.30
自引率
6.20%
发文量
1368
期刊介绍: ACS Applied Energy Materials is an interdisciplinary journal publishing original research covering all aspects of materials, engineering, chemistry, physics and biology relevant to energy conversion and storage. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrate knowledge in the areas of materials, engineering, physics, bioscience, and chemistry into important energy applications.
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