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World Scientific Publishing, Modern Physics Letters B, 05(37), 2023

DOI: 10.1142/s021798492250213x

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Exploration of thermal conductivity and optical properties of β- and γ-nitrogene

Journal article published in 2023 by Baowei Cao, Huimin Zhuang, Xiaoying Wang, Minxuan Feng, Yingchun Ding, Zhibin Gao ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

In this paper, the thermal conductivity and optical properties of [Formula: see text]- and [Formula: see text]-nitrogene have been investigated by the first principles of density functional theory. Phonon dispersion suggests that [Formula: see text]- and [Formula: see text]-nitrogene are stable. The thermal conductivity of [Formula: see text]-nitrogene is almost isotropic and has a thermal conductivity of 960.17 W/m[Formula: see text]K at 300 K. The thermal conductivity of [Formula: see text]-nitrogene is anisotropic, which has a thermal conductivity of 12.34 W/m[Formula: see text]K and 18.59 W/m[Formula: see text]K along with the armchair and zigzag directions at 300 K, respectively. The acoustic phonon branches (TA, LA, and ZA) play a dominant role in heat transport in [Formula: see text]-nitrogene. But optical dispersions play an important role in the heat transport of [Formula: see text]-nitrogene. With the larger Grüneisen parameter and smaller phonon lifetime of [Formula: see text]-nitrogene, [Formula: see text]-nitrogene exhibits a smaller thermal conductivity than that of [Formula: see text]-nitrogene significantly. In addition, optical properties of [Formula: see text]- and [Formula: see text]-nitrogene have been researched. Meanwhile, [Formula: see text]-nitrogene has a certain absorption effect on the visible spectrum and ultraviolet light. Thus, the nitrogene allotropes have different optoelectronic properties. Moreover, nitrogene can be used to fabricate optoelectronic devices. This work provides a theoretical description of the thermal conductivity and photoelectricity of nitrogene allotropes.