Functionalization-Induced Local Magnetization in Black Phosphorene
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
Abstract
Functionalization of two-dimensional (2D) materials represents an efficient strategy to enhance their versatility, either for improving their stability under specific ambient conditions or for tuning their physical properties in a potentially relevant technological direction. In this study, we investigate with spin-polarized density-functional theory the electronic properties of phosphorene monolayers functionalized with hydroxyl and cysteine molecules. We show that functionalization leads not only to electronic states within the semiconducting gap but, more interestingly, to local magnetism as well. In consequence, ferro- or anti-ferromagnetic ground states can be obtained in dependence of molecular coverage, lattice direction (zigzag vs armchair) of the molecular adsorption, and, in the case of cysteine, molecular chirality. Based on an analysis of the obtained spin-dependent band structures, we propose to view functionalized phosphorene monolayers as bipolar magnetic semiconductors (BMS). In particular, the electronic parameters used to characterize BMS are shown to become increasingly distinct with increasing surface coverage. This suggests a possible route to design BMS via targeted molecular functionalization.
Details
Original language | English |
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Pages (from-to) | 13157-13166 |
Number of pages | 10 |
Journal | Journal of Physical Chemistry C, Nanomaterials and interfaces |
Volume | 127 |
Issue number | 27 |
Publication status | Published - 13 Jul 2023 |
Peer-reviewed | Yes |
External IDs
Scopus | 85164778008 |
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ORCID | /0000-0001-8121-8041/work/143073970 |
WOS | 001019951600001 |
Keywords
Research priority areas of TU Dresden
DFG Classification of Subject Areas according to Review Boards
- Theoretical Chemistry: Molecules, Materials, Surfaces
- Theoretical Chemistry: Electron Structure, Dynamics, Simulation
- Theoretical Condensed Matter Physics
- Statistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
- Thermodynamics and Kinetics as well as Properties of Phases and Microstructure of Materials
- Biomaterials
- Computer-aided Material Design and Simulation of Material Behaviour from Atomistic to Microscopic Scale
- Synthesis and Properties of Functional Materials
- Experimental Condensed Matter Physics
- Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
Subject groups, research areas, subject areas according to Destatis
- Optoelectronics
- Micro- and Nanoelectronics
- Theoretical Physics
- Sensors and Measurement Technology
- Software Technology
- Solid State Physics
- Materials Science
- Virology
- Materials Physics
- Forensic Medicine
- Library Science (general)
- Biomedical Engineering
- Building Materials Technology
- Environmental Engineering (incl. Recycling)
Sustainable Development Goals
- SDG 17 - Partnerships for the Goals
- SDG 7 - Affordable and Clean Energy
- SDG 6 - Clean Water and Sanitation
- SDG 9 - Industry, Innovation, and Infrastructure
- SDG 15 - Life on Land
- SDG 5 - Gender Equality
- SDG 1 - No Poverty
- SDG 11 - Sustainable Cities and Communities
- SDG 13 - Climate Action
- SDG 3 - Good Health and Well-being
- SDG 12 - Responsible Consumption and Production
ASJC Scopus subject areas
Keywords
- Covalent functionalization, Blue phosphorene, Graphene, Semiconductors, Passivation, Magnetism