Doping effects on boron carbide quantum dots for solar cells application: DFT study

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2024-11-12 DOI:10.1016/j.jpcs.2024.112446

Ibrahim Mahariq , Rohit Sharma , Anjan Kumar , Krunal Vaghela , Rekha M. M , Lokesh Verma , M Ravi Kumar , Maythum Ali Shallan , Abdulrahman A. Almehizia

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Abstract

The DFT method was used to explore the photovoltaic properties of nitrogen- and phosphorus-doped boron carbide quantum dots (BC₃QDs). Results showed chemical activity values of −5.512 eV for nitrogen-doped and −3.971 eV for phosphorus-doped BC₃QDs, with nitrogen-doped samples exhibiting higher chemical activity. Doping introduced mid-gap states, causing a red shift in the absorption spectra of 106 nm for nitrogen and 118 nm for phosphorus doping. Nitrogen doping (N-doping) enhanced charge transfer capabilities compared to phosphorus doping (P-doping). The nitrogen-doped BC₃QDs also displayed HOMO and LUMO energy levels (−5.373 eV and −2.103 eV, respectively) that are closer to TiO₂ and I⁻/I₃⁻, making them more compatible for solar cell applications by increasing electron injection, fill factor, light collection efficiency, and open-circuit voltage. Despite an improved energy conversion potential, the N-doped BC₃QDs’ efficiency (72.34 %) was impacted by rapid non-radiative recombination. These insights can guide the design of BC₃QDs in solar energy applications, photocatalytic devices, and QD nano-composites for energy harvesting.

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用于太阳能电池的碳化硼量子点的掺杂效应：DFT 研究

利用 DFT 方法探讨了掺氮和掺磷碳化硼量子点（BC3QDs）的光伏特性。结果表明，掺氮 BC3QDs 的化学活性值为 -5.512 eV，掺磷 BC3QDs 的化学活性值为 -3.971 eV，其中掺氮样品的化学活性更高。掺杂引入了中隙态，导致吸收光谱发生红移，氮掺杂为 106 nm，磷掺杂为 118 nm。与掺磷（P-doping）相比，掺氮（N-doping）增强了电荷转移能力。氮掺杂的 BC3QDs 还显示出更接近 TiO2 和 I-/I3- 的 HOMO 和 LUMO 能级（分别为 -5.373 eV 和 -2.103 eV），通过提高电子注入、填充因子、集光效率和开路电压，使它们更适合太阳能电池应用。尽管掺杂 N 的 BC3QDs 的能量转换潜力有所提高，但其效率（72.34%）受到快速非辐射重组的影响。这些见解可以指导太阳能应用中 BC3QDs 的设计、光催化设备以及用于能量收集的 QD 纳米复合材料。

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来源期刊

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.