High-Throughput Computational Screening for Bipolar Magnetic Semiconductors

Abstract

Searching ferromagnetic semiconductor materials with electrically controllable spin polarization is a long-term challenge for spintronics. Bipolar magnetic semiconductors (BMS), with valence and conduction band edges fully spin polarized in different spin directions, show great promise in this aspect because the carrier spin polarization direction can be easily tuned by voltage gate. Here, we propose a standard high-throughput computational screening scheme for searching BMS materials. The application of this scheme to the Materials Project database gives 11 intrinsic BMS materials (1 experimental and 10 theoretical) from nearly ~40000 structures. Among them, a room-temperature BMS Li2V3TeO8 (mp-771246) is discovered with a Curie temperature of 478 K. Moreover, the BMS feature can be maintained well when cutting the bulk Li2V3TeO8 into (001) nanofilms for realistic applications. This work provides a feasible solution for discovering novel intrinsic BMS materials from various crystal structure databases, paving the way for realizing electric-field controlled spintronics devices.

Screening and Design of Bipolar Magnetic-Semiconducting Monolayers and Heterostructures

“…discovered several 2D materials with topological flat bands in the 2DMatPedia database; Yang et al identified 9 potential 2D catalysts for the hydrogen evolution reaction . It should be mentioned that in a recent work, Wang and co-workers screened out 11 BMSs from the Materials Project database, but in a three-dimensional form. Therefore, searching from the 2D materials databases is an effective way to discover 2D BMSs.…”

Tunable electrical properties and multiple-phases of ferromagnetic GdS2, GdSe2 and Janus GdSSe monolayers

“…The Δ2/Δ3 of GdS 2 , GdSe 2 and GdSSe monolayers are 1.05/0.71, 0.96/0.47, and 1.03/0.51 eV, respectively. They are all large enough to block spin flipping and larger than the experimentally fabricated EuGe 2 monolayer (0.05 eV) 58,64 and the previously reported CoPtF 6 (0.02 eV), 65 which make GdS 2 , GdSe 2 and GdSSe monolayers excellent candidate materials for constructing bipolar field effect spin filters and spin valves.…”

Recent progress in 2D bipolar magnetic semiconductors

“…When the doping concetration is small, the ground state magnetic structure of MnPSe 3 is AFM. In 2022, Wang et al used high-throughput computational screening scheme, which includes six filters (figure 8), to explore BMSs [51]. They obtained 11 intrinsic BMS materials (1 experimental and 10 theoretical) from nearly 40 000 structures.…”