First principles study in two-dimensional antiferromagnetic Mn2Cl8 with strain-controllable and hydrogenation

• Published in: Materials research express 2023-04, Vol.10 (4), p.046102
• Main Authors: Zhang, Michang, Wang, Zhicui, Wei, Yong, Wan, Wenhui, Liu, Yong, Ge, Yanfeng
• Format: Article
• Language: English
• Subjects: antiferromagnetic semiconductor; Antiferromagnetism; Controllability; Energy gap; First principles; first-principles calculation; Hydrogenation; Monolayers; Monte Carlo simulation; Neel temperature; Néel temperature; Physical properties; Spintronics; two-dimensional material
• ISSN: 2053-1591
• DOI: 10.1088/2053-1591/acca68

With the rapid development of spintronics, two-dimensional antiferromagnetic materials have attracted much attention because of their unique physical properties. Here, the monolayer Mn2Cl8 is discovered to be an intrinsically antiferromagnetic semiconductor in current work. The results show that monolayer Mn2Cl8 and Mn2Cl4X4 (X = F, Br) are stable semiconductors with indirect bandgaps of 0.34eV, 0.95eV, and 0.55eV, respectively, and Mn2Cl8 has a Néel temperature (TN) of 245 K. In the systematic study of strain effects, TN changes significantly under strains from −4% to 4% when the antiferromagnetic ground state is not affected. And the compression strain can increase TN to 469 K due to the enhancement of antiferromagnetic coupling of the nearest adjacent magnetic atoms. Moreover, the bandgap and TN of monolayer Mn2Cl8 can be tuned by hydrogenation. This work finds that elemental substitution, strains, and hydrogen passivation is efficient routes to tune the electronic properties of monolayer antiferromagnetic semiconductor Mn2Cl8.