Unravelling the potential of a hybrid borocarbonitride biphenylene 2D network for thermoelectric applications: a first principles study†

IF 5.8 3区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Nanoscale Pub Date : 2024-12-23 DOI:10.1039/D4NR02754J
Ajay Kumar, Parbati Senapati and Prakash Parida
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Abstract

In this study, we investigate a novel hybrid borocarbonitride (bpn-BCN) 2D material inspired by recent advances in carbon biphenylene synthesis, using first-principles calculations and semi-classical Boltzmann transport theory. Our analysis confirms the structural stability of bpn-BCN through formation energy, elastic coefficients, phonon dispersion, and molecular dynamics simulations at 300 K and 800 K. The material exhibits an indirect band gap of 0.19 eV (PBE) between the X and Y points and a direct band gap of 0.58 eV (HSE) at the X point. Thermoelectric properties reveal a high Seebeck coefficient, peaking at 700 V K−1 for n-type carriers at 200 K along the x-axis, while n-type has a maximum of 588 V K−1. The electrical conductivity is 2.2 × 107 Ω−1 m−1 for hole carriers, surpassing that of conventional 2D materials. The consequences of the high Seebeck coefficient and conductivity reflect a high-power factor with a peak value of 178 × 10−3 W m−1 K−2 at 1000 K for p-type carriers along the y-axis, whereas for n-type carriers, it is 91 × 10−3 W m−1 K−2. Moreover, the highest observed zT values were 0.78 (0.72) along the x (y) direction at 750 K for p-type and 0.57 (0.53) at 750 K along the x (y) axis for n-type. Our findings suggest that the bpn-BCN 2D network holds significant potential for thermoelectric applications due to its exceptional performance.

Abstract Image

揭示混合硼碳氮化联苯二维网络热电应用的潜力:第一性原理研究
在这项研究中,我们研究了一种新的杂化硼碳氮化物(bpn-BCN)二维材料,灵感来自于碳联苯合成的最新进展,使用第一线原理计算和半经典玻尔兹曼输运理论。我们的分析通过在300K和800K下的形成能、弹性系数、声子色散和分子动力学模拟证实了bpn-BCN的结构稳定性。该材料在X点和Y点之间的间接带隙为0.19 eV (PBE),在X点处的直接带隙为0.58 eV (HSE)。热电性质显示出高塞贝克系数,沿x轴在200K处n型载流子的峰值为700VK^(-1),而n型载流子的最大值为588VK^(-1)。空穴载流子的电导率为2.2 ×〖10〗^7〖Ω^(-1) m〗^(-1),优于传统的二维材料。高塞贝克系数和电导率的结果反映了p型载流子在1000K时沿y轴的峰值为〖178×10〗^(-3)Wm^(-1) K^(-2)的大功率因数,而对于n型载流子,则为〖91×10〗^(-3)Wm^(-1) K^(-2)。此外,p型在750 K时沿x (y)方向ZT最高为0.78 (0.72),n型在750 K时沿x (y)轴ZT最高为0.57(0.53)。我们的研究结果表明,由于其卓越的性能,bpn-BCN 2D网络具有巨大的热电应用潜力。
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
Nanoscale
Nanoscale CHEMISTRY, MULTIDISCIPLINARY-NANOSCIENCE & NANOTECHNOLOGY
CiteScore
12.10
自引率
3.00%
发文量
1628
审稿时长
1.6 months
期刊介绍: Nanoscale is a high-impact international journal, publishing high-quality research across nanoscience and nanotechnology. Nanoscale publishes a full mix of research articles on experimental and theoretical work, including reviews, communications, and full papers.Highly interdisciplinary, this journal appeals to scientists, researchers and professionals interested in nanoscience and nanotechnology, quantum materials and quantum technology, including the areas of physics, chemistry, biology, medicine, materials, energy/environment, information technology, detection science, healthcare and drug discovery, and electronics.
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