Ab initio evaluation of the electronic and optical properties of VBCB defect in wurtzite boron nitride as promising single-photon emitter

IF 2.6 3区物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY

Physics Letters A Pub Date : 2025-10-17 DOI:10.1016/j.physleta.2025.131085

Brandon R. McClain , Sergey Stolbov , Marisol Alcántara Ortigoza

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引用次数: 0

Abstract

Single-photon emitters (SPEs) in the near-infrared (NIR) range with sharp and intense zero-phonon lines (ZPLs) of emission are critical for quantum communications. Certain local defects in wide-bandgap semiconductors create isolated occupied and unoccupied states within the bandgap of the host semiconductor and thus exhibit sharp ZPLs of emission. We designed and studied a defect in the wurtzite boron nitride as a potential SPE. It consists of a boron vacancy and a carbon atom substituting another boron atom (V_BC_B defect). The density of states is obtained within the GW method to identify favorable local defect states that may dominate optical transitions. The dielectric function and oscillator strength of the V_BC_B defect are obtained using the Bethe-Salpeter equation method to identify the optical excitations of the V_BC_B defect, from which we conclude that the defect could be a source of NIR emission with a narrow bright ZPL peak, thus an efficient SPE.

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纤锌矿型氮化硼中VBCB缺陷作为有前途的单光子发射极的电子和光学性质从头算评价

在近红外（NIR）范围内具有尖锐而强烈的零声子线（ZPLs）发射的单光子发射器（SPEs）对于量子通信至关重要。宽禁带半导体中的某些局部缺陷在宿主半导体的禁带内产生隔离的占据和未占据状态，从而表现出尖锐的发射ZPLs。我们设计并研究了纤锌矿型氮化硼的缺陷作为潜在的固相萃取。它由一个硼空位和一个碳原子取代另一个硼原子（VBCB缺陷）组成。在GW方法中获得态密度，以识别可能主导光学跃迁的有利局部缺陷态。利用Bethe-Salpeter方程方法得到了VBCB缺陷的介电函数和振子强度，从而确定了VBCB缺陷的光激发，由此得出该缺陷可能是近红外发射源，具有狭窄的明亮ZPL峰，因此具有高效的SPE。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physics Letters A 物理-物理：综合

CiteScore

5.10

自引率

3.80%

发文量

493

审稿时长

30 days

期刊介绍： Physics Letters A offers an exciting publication outlet for novel and frontier physics. It encourages the submission of new research on: condensed matter physics, theoretical physics, nonlinear science, statistical physics, mathematical and computational physics, general and cross-disciplinary physics (including foundations), atomic, molecular and cluster physics, plasma and fluid physics, optical physics, biological physics and nanoscience. No articles on High Energy and Nuclear Physics are published in Physics Letters A. The journal''s high standard and wide dissemination ensures a broad readership amongst the physics community. Rapid publication times and flexible length restrictions give Physics Letters A the edge over other journals in the field.