Thermal transport property of novel two-dimensional nitride phosphorus: An ab initio study

doi:10.1016/j.apsusc.2021.149463

Applied Surface Science

Volume 559, 1 September 2021, 149463

https://doi.org/10.1016/j.apsusc.2021.149463 Get rights and content

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Novel 2D NP has a low lattice thermal conductivity (κ_lat) of 25.4 W/mK.
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The strong scattering interactions are accountable for the low κ_lat of novel 2D NP.
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The κ_lat is significantly affected by sample length in the novel 2D NP.

Abstract

Controlling thermal transport property is a crucial issue toward thermal management in two-dimensional (2D) materials. With first-principles calculations and Boltzmann transport equation (BTE), we have explored the thermal transport property of novel 2D nitride phosphorus (NP). We find that, at room temperature, the calculated lattice thermal conductivity (κ_lat) of novel 2D NP is 25.4 W/mK, being lower than that of buckled monolayer phosphorene, nitrogene, and β-NP. Through the analysis of corresponding phonon–phonon scattering channels (a + a ↔ o and a + o ↔ o), we find that the strong scatterings among acoustic phonons and low-frequency optical phonons are accountable for the low κ_lat of novel 2D NP. Additionally, we also study the sample size effects of novel 2D NP, which can further decrease κ_lat until a length of up to 5 μm. These results could provide valuable guidance to design the NP-based thermoelectric nano-devices and potential heat transport applications in other 2D materials.

Graphical abstract

Introduction

The widespread concern has been paid to thermoelectric technology, which can generate electricity from waste heat [1], [2]. The thermoelectric efficiency is decided by the thermoelectric (TE) figure of merit (ZT), which is computed as S²σT/(κ_e + κ_lat). The meanings of these parameters are extensively explained elsewhere [3]. For one TE material, a high-power factor (S²σ) and a low κ_lat are required for obtaining excellent performance, while those TE transport coefficients are strongly coupled to each other. Apart from the contradictory relation between S and σ [3], there is also a conflict between σ and κ_e [4], [5]. Therefore, it is a great challenge to obtain a high ZT value by modifying those coefficients simultaneously. Among them, the κ_lat is a very interesting parameter, which can be adjusted independently to improve the ZT value since phonons mean-free-path is much smaller than that of electrons. Hence, it is of great significance to search out an ideal TE material with low lattice thermal conductivity.

During the last few years, the stable binary compounds of group VA have attracted wide attention [6], [7], [8], [9]. For example, the κ_lat of 10.97 W/mK for monolayer α-AsP is lower than that of 29.95 W/mK for the single element monolayer α-P [8]. Similarly, Sevik et al. proved that the κ_lat of α-P, α-As and α-Sb monolayers might be suppressed by alloying with the group VA elements as well, and κ_lat of α-PBi along the armchair direction was predicted to be as low as 1.5 W/mK, whereas that of α-P was 21 W/mK [7]. Besides, compared with the κ_lat of 46.6 W/K and 161.1 W/K for Sb and As monolayers, lower κ_lat of 28.8 W/K the monolayer β-SbAs was also reported [6]. Recently, the κ_lat of β-NX (X = P, As, Sb) monolayers were investigated by Taheri et al.[9]. The results showed that β-NP possesses the smallest κ_lat of 572.3 W/K compared with β-NAs and β-NSb monolayers. However, the κ_lat of those binary compounds are higher than those of the corresponding monolayer β-P, β-As, and β-Sb, which are obviously different from monolayer α-AsP and β-SbAs. The turnaround is that, in 2019, Zhu et al. proposed a new 2D material SnSe with ultra-low κ_lat and excellent thermoelectric performance [10]. This evidence motivates us to check whether the structure of novel 2D NP as SnSe-like isoelectronic counterpart material is stable or not? Besides, we are deserved to investigate the answer that whether the κ_lat of novel 2D NP is lower than that of β-NP or not?

Inspired by these integrated and interesting questions, here, we focus on the κ_lat of novel 2D NP based on the phonon Peierls-Boltzmann equation. Our calculations show that, at room temperature, the novel 2D NP exists a low κ_lat of 25.4 W/mK, which is smaller than those of buckled monolayer phosphorene(108.8 W/mK [11]), nitrogene (763.4 W/mK [12]), and β-NP (572.3 W/K [9]). Such a low κ_lat in novel 2D NP largely attributes to the stronger scattering rates of a + a ↔ o and a + o ↔ o channels, which is derived from the strong scattering interactions among acoustic phonons and low-frequency optical phonons. Moreover, with a sample size of 5 μm and 10 nm, the κ_lat is 25.4 W/mK and 11.4 W/mK at room temperature, respectively. Our results reveal that the κ_lat of novel 2D NP is significantly affected by sample length, which thus provides beneficial information for further studies on related materials.

Section snippets

Computational methods

All of the calculations are implemented in vasp code. We used PAW pseudopotentials with PBE exchange–correlation [13], [14], [15]. DFT-D2 type vdW method was adopted [16]. An MP k-mesh of 20 × 20 × 1 and 500 eV energy cutoff are selected during the calculation. The energy and force convergences are 10^-9 eV and 10^-4 eV/Å. The thickness is 20 Å, avoiding a fictional phenomenon.

The calculation of κ_lat is based on ShengBTE [17]. The second-order interatomic force constants (IFCs) were calculated by

Results and discussions

The equilibrium structure of novel 2D NP shows in Fig. 2(a). For comparison, Table 1 lists the optimized lattice constant, bond length, buckling distance, and cohesive energy for monolayer β-NP and phosphorene, which cater to previous literature results [9], [19], [20], [21], [22]. The N-P bond length of novel 2D NP is 1.78 Å and is smaller than that of buckled monolayer phosphorene of 2.25 Å on account of the stronger interactions between N and P atoms. Obviously, the cohesive energy of the

Conclusion

In summary, the phonon BTE is utilized to systematically explored the thermal transport properties of novel 2D NP. We have found that the κ_lat of novel 2D NP is 25.4 W/mK at room temperature, which is much lower than that of buckled monolayer phosphorene, nitrogene, β-NP, β-NAs, and β-NSb. We find the main influencing factor of κ_lat is phonon relaxation time through extensive analysis of the thermal transport properties. As a result, the ZA acoustic phonon branch contributes most compared with

CRediT authorship contribution statement

Bing Lv: Writing - original draft, Software, Visualization. Xiaona Hu: Formal analysis, Visualization. Ning Wang: Writing - review & editing. Jia Song: Formal analysis, Visualization. Xuefei Liu: Visualization. Zhibin Gao: Writing - review & editing, Visualization.

Declaration of Competing Interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Acknowledgments

We thank Kunpeng Yuan for the helpful discussions. This work is supported by the National Natural Science Foundation of China (Grant No. 61564002 and 11664005), International Scientific and Technological Cooperation Projects of Guizhou Province, China (Grant No. [2013]7019) and the State Key Laboratory for Mechanical Behavior of Materials. The authors would also like to thank Dr. X.D. Zhang and Mr. F. Yang at the Network Information Center of Xi’an Jiaotong University for support of the HPC

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Full Length ArticleThermal transport property of novel two-dimensional nitride phosphorus: An ab initio study

Highlight

Abstract

Graphical abstract

Introduction

Section snippets

Computational methods

Results and discussions

Conclusion

CRediT authorship contribution statement

Declaration of Competing Interest

Acknowledgments

Comput. Phys. Commun.

Comput. Mater. Sci.

Comput. Phys. Commun.

Scr. Mater.

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Nat. Nanotechnol.

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Nature

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Nanoscale

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ACS Appl. Mater. Interfaces

Lower lattice thermal conductivity in SbAs than As or Sb monolayers: a first-principles study

PCCP

A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals

Nanoscale

Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics

Phys. Chem. Chem. Phys.

Phonon thermal transport in β− N X (X= P, As, Sb) monolayers: A first-principles study of the interplay between harmonic and anharmonic phonon properties

Phys. Rev. B

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J. Phys. Chem. C

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Sci. Rep.

Stability of two-dimensional PN monolayer sheets and their electronic properties

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Full Length Article
Thermal transport property of novel two-dimensional nitride phosphorus: An ab initio study