Ab-initio predictions of phase stability, electronic structure, and optical properties of (0001)-MAX surfaces in M2AC (M = Cr, Zr, Hf; A = Al, Ga)

Qureshi, Muhammad Waqas; Ma, Xinxin; Zhang, Xinghong; Tang, Guangze; Paudel, Ramesh; Paudyal, Durga

doi:10.1016/j.jpcs.2021.110338

Title: Ab-initio predictions of phase stability, electronic structure, and optical properties of (0001)-MAX surfaces in M₂AC (M = Cr, Zr, Hf; A = Al, Ga)

Journal Article · Tue Aug 17 00:00:00 UTC 2021 · Journal of Physics and Chemistry of Solids

DOI: https://doi.org/10.1016/j.jpcs.2021.110338 · OSTI ID:1817622

^[1]; Ma, Xinxin ^[1]; Zhang, Xinghong ^[2]; Tang, Guangze ^[3];

^[4]; Paudyal, Durga ^[5]

Harbin Inst. of Technology (China). State Key Lab. of Advanced Welding and Joining; Harbin Inst. of Technology (China)
AECC Harbin Bearing Co. Ltd., Harbin (China)
Harbin Inst. of Technology (China)
Nepal Academy of Science and Technology (NAST), Lalitpur (Nepal)
Ames Lab., and Iowa State Univ., Ames, IA (United States)

In this work, 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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1817622

Report Number(s):: IS--J 10,576

Journal Information:: Journal of Physics and Chemistry of Solids, Journal Name: Journal of Physics and Chemistry of Solids Vol. 160; ISSN 0022-3697

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Ab-initio predictions of phase stability, electronic structure, and optical properties of (0001)-MAX surfaces in M2AC (M = Cr, Zr, Hf; A = Al, Ga)

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Title: Ab-initio predictions of phase stability, electronic structure, and optical properties of (0001)-MAX surfaces in M₂AC (M = Cr, Zr, Hf; A = Al, Ga)