Scholarlink

<p>In this study, we conducted first-principles calculations to comprehensively investigate the properties of native point defects in cubic boron nitride, encompassing vacancies, interstitials, antisites, and their complexes. Our findings elucidate the influence of these defects on the structural and electronic characteristics of cubic boron nitride, such as local structures, formation energy, spin-polarized state, and the defect state’s energy within the band gap. In particular, we accurately simulated the photoluminescence spectra of cubic boron nitride induced by these defects, demonstrating excellent agreement with experimental observations. Our study reveals that the prominent peaks in the photoluminescence spectrum at 2.5 and 2.8 eV can be attributed to the nitrogen to boron antisite (<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12066_Article_IEq1.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="22" /> </InlineMediaObject> <EquationSource Format="TEX">\(\hbox {N}_\textrm{B}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mtext>N</mtext> <mtext>B</mtext> </msub> </math></EquationSource> </InlineEquation>) and boron interstitial (<InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12066_Article_IEq2.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="16" /> </InlineMediaObject> <EquationSource Format="TEX">\(\hbox {B}_\textrm{i}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mtext>B</mtext> <mtext>i</mtext> </msub> </math></EquationSource> </InlineEquation>) defects, respectively. Additionally, we investigate the energetic stability of defects under various charge states, providing valuable references for benchmarking purposes.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Computationally Predicted Electronic Properties and Energetics of Native Defects in Cubic Boron Nitride

  • 期刊论文

  • 发表日期：

    2025年6月9日

查看全文
  • Ngoc Linh Nguyen,
  • Hung The Dang,
  • Tien Lam Pham,
  • Thi Minh Hoa Nghiem

摘要

In this study, we conducted first-principles calculations to comprehensively investigate the properties of native point defects in cubic boron nitride, encompassing vacancies, interstitials, antisites, and their complexes. Our findings elucidate the influence of these defects on the structural and electronic characteristics of cubic boron nitride, such as local structures, formation energy, spin-polarized state, and the defect state’s energy within the band gap. In particular, we accurately simulated the photoluminescence spectra of cubic boron nitride induced by these defects, demonstrating excellent agreement with experimental observations. Our study reveals that the prominent peaks in the photoluminescence spectrum at 2.5 and 2.8 eV can be attributed to the nitrogen to boron antisite ( \(\hbox {N}_\textrm{B}\) N B ) and boron interstitial ( \(\hbox {B}_\textrm{i}\) B i ) defects, respectively. Additionally, we investigate the energetic stability of defects under various charge states, providing valuable references for benchmarking purposes.