Dresden 2020 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 59: 2D semiconductors and van der Waals heterostructures V (joint session HL/DS/O)

O 59.12: Vortrag

Mittwoch, 18. März 2020, 12:45–13:00, POT 81

Tailoring of electronic and magnetic properties of hematene: a computational study — •Yidan Wei, Mahdi Ghorbani, and Arkady Krasheninnikov — Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, Dresden, Germany

Exfoliation of non van der Waals materials has established new class of two dimensional materials, such as hematene btained from hematite. In order to exploit and design potential applications, understanding the electronic and magnetic properties is crucial. Using density functional theory calculations, the atomic structures, electronic and magnetic properties of hematene are systematically investigated. Bare hematene in the ferromagnetic states is less stable than that in the anti ferromagnetic states, and it has a direct band gap. The stability, electronic and magnetic properties of hematene can change significantly with different terminations. Hematene covered with OH is a semiconductor with surface states removed, while hematene covered with H changes from semiconductor to half metal. Further, changes in the electronic characteristics are possible under with mechanical deformation. Applying strain causes significant changes in the electronic properties of hematene. In case of non-terminated hematene, both compressive and tensile strain can result in a reduction of the band gap in the anti-ferromagnetic state under biaxial and uniaxial deformation, and the band gap increases in case of OH terminated hematene. The band gap also increases under tensile strain in the ferromagnetic states. The deformation can lead to the enhancement of polarization.