Investigation of spin-polarized electronic states of CBVN defects in h-BN monolayers

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-01-28 DOI:10.1016/j.ssc.2025.115855

Beyza Sarikavak-Lisesivdin, Cagatay Ezen, Sefer Bora Lisesivdin

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引用次数: 0

Abstract

This study presents an investigation of the electronic properties of the nitrogen-vacancy adjacent to carbon substitution of boron (C_BV_N) color center in hexagonal boron nitride (h-BN) monolayers, utilizing first-principles density functional theory (DFT) calculations. To understand the effects of this defect on the electronic structure, density of states (DOS), partial DOS (PDOS) behaviors, electron and spin distributions, and charge analysis methods were used. The PDOS analysis provides essential information about the defect-related states and contributions of orbitals from different atoms to each state. Comparisons of charge distributions obtained via Yu-Trinkle, Bader, and Voronoi methods show the reliability of atomic-basin-centered approaches such as Yu-Trinkle and Bader are suggested to be consistent methods for analyzing localized defects. These results contribute to the fundamental understanding of defect engineering in h-BN and can suggest pathways for developing emerging materials for quantum information processing and nanophotonics.

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.