First-principles calculations of phonon transport in two-dimensional penta-X2C family

Abstract

Two-dimensional (2D) materials exhibit enhanced thermoelectric (TE) performance compared to bulk materials, which relies heavily on lattice thermal conductivity. Penta-X2C (X = P, As, and Sb) is a newly predicted 2D material family with promising potential applications in photocatalytic water splitting and photovoltaic and optoelectronic devices. To achieve a combination of photovoltaic and TE technologies and further boost the energy utilization rate, in this paper, we systematically investigate the thermal transport of the penta-X2C family. Density functional theory combined with semiclassical Boltzmann transport approach was used to evaluate the thermal transport. Interestingly, the calculated lattice thermal conductivities (kl) of penta-Sb2C are two orders of magnitude smaller than that of penta-P2C, despite that they share similar atomic structure. The calculated kl of penta-P2C, penta-As2C, and penta-Sb2C are 75.27 W m−1 K−1, 19.11 W m−1 K−1, and 0.72 W m−1 K−1, respectively. Penta-Sb2C also exhibits low average acoustic group velocity, large Grüneisen parameters, strong optical–acoustic phonon coupling, and short phonon mean free path. These results qualify penta-Sb2C as a promising candidate for building outstanding TE devices.

Nghiên cứu cấu trúc và tính chất điện tử của dãy nano P2C dạng ngũ giác biên răng cưa bằng phương pháp mô phỏng phiếm hàm mật độ

“…Xuất phát từ sự bế tắc trong việc ứng dụng Graphene vào transitor và cảm biến khí, một số mẫu vật liệu ngũ giác mới đã được đề xuất thông qua phương pháp mô phỏng, chẳng hạn như Penta graphene (PG) (Zhang et al, 2015;Zhuang, 2019), Pentagonal silicene-dicarbide (p-SiC 2 ) (Lopez-Bezanilla & Littlewood, 2015;Tang et al, 2020), hay Penta-P 2 C (p-P 2 C) (Naseri et al, 2018;Sun et al, 2019;Liu et al, 2020). Để cải thiện và làm tăng khả năng điều khiển tính chất điện tử của các mẫu này, các nhà khoa học đã lần lượt cắt chúng theo nhiều hướng khác nhau để tạo ra các dãy nano có nhiều tính chất điện tử mới lạ (Rajbanshi et al, 2016;Li et al, 2018;Correa et al, 2020;;Mi et al, 2020;Mi et al, 2021).…”

Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN2 Layers: Implications for NO and NO2 Gas Sensors

“…It has been reported that the PG monolayer has great potential in gas sensors and energy storage. − Accordingly, significant efforts have been made to design and synthesize pentagonal 2D materials with novel properties and application prospects . Various 2D nanosheets constructed entirely from the structural units of the pentagon have then been proposed, such as penta-AN 2 (A = B, C, Al, Pd, and Pt), − penta-XS 2 (X = Mn, Ni, Pd, and Pt), , penta-YP 2 (Y = Ni, Pd, and Pt), and penta-Z 2 C (Z = B, P, As, and Sb). , Meanwhile, penta-PdSe 2 and penta-silicene nanoribbons were synthesized experimentally. − Recently, Bykov et al have synthesized a penta-NiN 2 monolayer under high pressure, greatly expanding the development of 2D pentagonal structure. Due to its unique shape and electronic properties, − its gas-sensitive characteristics are worth exploring.…”

Penta-MP5 (M = B, Al, Ga, In) monolayers as high-performance photocatalysts for overall water splitting

“…Due to its special atomic configuration, penta-graphene has unusual properties such as negative Poisson's ratio and ultrahigh ideal strength. Following penta-graphene, many new 2D materials with pentagonal configurations have been proposed, such as penta-X 2 C (X = P, As, and Sb), 62,63 penta-SiC 5 , 64 penta-CdS 2 , 65 penta-Sb 2 Si, 66 and penta-P 2 X (X = C, Si), 67 penta-PdPSeX (X = O, S, Te). 68 Computation results from first-principles calculations indicate that these penta-structure materials possess excellent electronic properties and have potential applications in optoelectronic devices.…”