Electronic and magnetic properties of charged point defects in monolayer CrI3

Literature Information

Publication Date 2023-02-24
DOI 10.1039/D2CP05657G
Impact Factor 3.676
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Abstract

The two-dimensional magnetic material CrI3 has gained considerable attention owing to its promising applications in photoelectric and spin-related devices. Recently, various structural defects in CrI3 have been identified; however, the charge states of these defects have been mainly ignored. Here, we report on an investigation of the charged defects in monolayer CrI3, focused on the electronic and magnetic properties of the five most stable point defects using first-principles calculations. For positively charged I vacancies and negatively charged Cr vacancies, a blue- and red-shift of defect states near the Fermi level can be observed because of the atom relaxation. Our results also indicate that, among the five defects, the Cr interstitial defect has the smallest ionization energy of 0.34 eV, which makes its ionization easiest. Furthermore, a 0.2 μB enhancement of the magnetic moment on the nearest Cr atom can be found for the I vacancy and Cr interstitial defect. The investigation contributes to the atomic-scale comparison and understanding of the charged defects of monolayer CrI3.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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