SurfaceScience21 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 78: Poster Session VI: 2D Materials: Electronic structure, excitations, etc. II

O 78.1: Poster

Mittwoch, 3. März 2021, 13:30–15:30, P

Transitional metal doped Bi_2−nX_nO₂Se - novel 2D magnetic semiconductor — •Dominik Legut¹, Xiaopeng Liu², Ruifeng Zhang², Zhongheng Fu², Tinshuai Wang², Yanchen Fan², and Qianfan Zhang² — ¹IT4Innovations, VSB-TU Ostrava, Ostrava, Czech Republic — ²School of Mat. Sci. and Eng., Beihang University, Beijing, China

For the spintronic applications like large data storages (high capacity HDD) the industry searches for ferromagnetic insulators at nanoscale size. Recently the discovery of Bi₂O₂Se/Te phases that exist as 2D material and still are semiconducting attract attention. Here we investigate Bi_2−nX_nO₂Se by transitional metal doping to introduce a magnetic spin order. We explore the electronic and magnetic properties of various ferromagnetic (e.g. Fe) or antiferromagnetic (e.g. Mn) transitional metals doped Bi₂O₂Se phases within the framework of density functional theory based electronic structure calculations. We start with the magnetic order of the bulk phase in which the magnetic atoms form interlayer coupling that vary with the type and concentration of doped atoms and go towards the nanoscale dimension, i.e. 2D materials. As a result of the competitions of magnetic interactions the magnetic anisotropy energy is a crucial quantity. In combinations with Monte Carlo simulations we are able to solve the exchange interaction constants for the Heisenberg model and therefore evaluate the Curie temperature to see if these types of materials are suitable to become novel dilute magnetic semiconductors for spintronic applications at room and above temperatures.