研究原始和价态可比的钴、磷修饰类石墨烯氮化硼（BN）纳米片的结构、电子和光学性能的第一性原理研究

IF 1.3 4区材料科学 Q3 CRYSTALLOGRAPHY

Phase Transitions Pub Date : 2022-11-02 DOI:10.1080/01411594.2022.2139699

Milon, Md. Kamal Hossain, Debashis Roy, F. Ahmed

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引用次数: 2

摘要

摘要在这项正在进行的研究工作中，通过用价态相当的钴（Co）和磷（P）原子取代氮化硼纳米片中的一个硼原子，进行了密度泛函理论（DFT）研究，以研究氮化硼纳米板的结构、化学、电学和光学性能。计算的内聚能的阶数为-5.96 > −5.82 > −5.81 对于BN分别为eV，Co@BN以及P@BN，这导致了良好的结构稳定性。计算出的Eg遵循6.82的顺序 > 5.84 > 3.82 BN、P@BN和Co@BN，揭示了增强掺杂结构的电学性质的证据。振动光谱、全局描述符DFT参数、DOS、MEP和吸收光谱提供了有关掺杂增强BN纳米片各种性能的详细信息，并表明其在技术上有很高的应用范围。

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A first principle study to investigate structural, electronic and optical properties of pristine and valency comparable Co, P decorated graphene like boron nitride (BN) nanosheets

ABSTRACT In this ongoing research work, a density functional theory (DFT) study has been performed to investigate the structural, chemical, electrical, and optical properties of the boron nitride nanosheets (BNNSs) by replacing one boron atom from BNNSs with valency comparable Cobalt (Co) and Phosphorus (P) atoms. The order of the calculated cohesion energy is −5.96 > −5.82 > −5.81 eV, respectively, for BN, Co@BN and P@BN, which leads to good structural stability. The calculated Eg follows the order 6.82 > 5.84 > 3.82 eV respectively for BN, P@BN and Co@BN, which reveal evidence of enhancing the electrical properties of the doped structures. Vibrational spectroscopies, global descriptors-DFT parameters, DOS, MEP and absorption spectra gave details information about the enhancement of the various properties of the BN nanosheets by doping, and suggest a high range of application in technology.

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来源期刊

Phase Transitions 物理-晶体学

CiteScore

3.00

自引率

6.20%

发文量

审稿时长

1.4 months

期刊介绍： Phase Transitions is the only journal devoted exclusively to this important subject. It provides a focus for papers on most aspects of phase transitions in condensed matter. Although emphasis is placed primarily on experimental work, theoretical papers are welcome if they have some bearing on experimental results. The areas of interest include: -structural phase transitions (ferroelectric, ferroelastic, multiferroic, order-disorder, Jahn-Teller, etc.) under a range of external parameters (temperature, pressure, strain, electric/magnetic fields, etc.) -geophysical phase transitions -metal-insulator phase transitions -superconducting and superfluid transitions -magnetic phase transitions -critical phenomena and physical properties at phase transitions -liquid crystals -technological applications of phase transitions -quantum phase transitions Phase Transitions publishes both research papers and invited articles devoted to special topics. Major review papers are particularly welcome. A further emphasis of the journal is the publication of a selected number of small workshops, which are at the forefront of their field.