Here, we report MAX phases' surface properties, which are essential for thin-film technology due to their excellent resistance to high-temperature oxidation, corrosion, and wear. The surface stability, electronic, and optical properties of 0001-surfaces in M₂AC (M = Zr, Hf, Cr; A = Al, Ga) are investigated and compared with their bulk counterparts. The interplay between chemical bonding and charge distribution is discussed from electronic structure, including the Fermi surfaces. Four possible (0001)-terminated surfaces are considered by breaking M − C and M-A bonds in which cleavage energy of M − C is higher than M-A. The Cr–Al bond in Cr₂AlC is stronger than other M-A bonds. The charge density of valance A-p electrons redistributes in the surface area, distinct from that of the bulk. The A- and M(C)-terminated (0001)-surfaces are the most stable and energetically favorable terminations due to lower surface energies. The optical properties of the most stable (0001)-surfaces were also investigated to understand the dielectric and photoconductive behavior in the (0001)-terminated surfaces of M₂AC.

在这里，我们报告了 MAX 相的表面特性，这些特性对于薄膜技术至关重要，因为它们具有出色的耐高温氧化、腐蚀和磨损的能力。研究了 M ₂ AC（M = Zr、Hf、Cr；A = Al、Ga）中0001 表面的表面稳定性、电子和光学性质，并与其本体对应物进行了比较。从电子结构（包括费米面）讨论化学键和电荷分布之间的相互作用。通过破坏 M - C 和 MA 键来考虑四种可能的 (0001) 终止表面，其中 M - C 的裂解能高于 MA。Cr ₂ AlC 中的 Cr-Al 键强于其他 MA 键。价电荷密度A- p电子在表面区域重新分布，与本体不同。由于较低的表面能，A 和 M(C) 终止的 (0001) 表面是最稳定和能量有利的终止。还研究了最稳定的 (0001) 表面的光学性质，以了解 M ₂ AC的 (0001) 终止表面的介电和光电导行为。