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Density Functional Theory Investigation of Thermal Conductivity in α-CN and α-CP Monolayers: Implications for Thermal Management of Electronic Devices
ACS Applied Nano Materials ( IF 5.3 ) Pub Date : 2021-04-16 , DOI: 10.1021/acsanm.1c00097 Trupti K. Gajaria 1 , Darshil Chodvadiya 1 , Prafulla K. Jha 1
ACS Applied Nano Materials ( IF 5.3 ) Pub Date : 2021-04-16 , DOI: 10.1021/acsanm.1c00097 Trupti K. Gajaria 1 , Darshil Chodvadiya 1 , Prafulla K. Jha 1
Affiliation
This work presents the density functional theory based investigations of two-dimensional carbon pnictides α-CX (X = N and P). Despite being from the group of the pnictide family, there are significant differences in the trends of the electronic and vibrational properties of both systems. The calculated electronic band gaps are 3.77 eV and 1.79 eV for α-CN and α-CP, respectively. The direct nature and moderate gap magnitude of α-CP indicate its applicability in the field of optoelectronic and photovoltaic device applications, which is confirmed by the calculated absorption spectra of the system. Distinguished phonon dispersion curves of both systems show a highly anisotropic trend. The diverse and steep nature of the acoustic phonon modes together with high phonon group velocity, low phonon anharmonicity, and high phonon mean free path (MFP) leads to a pronounced magnitude of thermal conductivity in the case of α-CN. In contrast to α-CN, α-CP owing to the lower gap between the optoacoustic phonon modes, lower MFP, and high anharmonicity possesses a remarkably lower thermal conductivity of 292 W m–1 K–1. The thermoelectric performance of the system is assessed by calculating the figure-of-merit ZT in the case of α-CP, which is 0.36 at 300 K that further attains > 0.7 at higher temperatures; whereas, for α-CN, the ZT value remains < 0.1 due to its ultra-high thermal conductivity. The present study paves the pathway toward exploration of carbon-based low-dimensional materials for high mobility and high thermal conductivity-based nanoelectronic device applications.
中文翻译:
α-CN 和 α-CP 单层热导率的密度泛函理论研究:对电子设备热管理的影响
这项工作介绍了基于密度泛函理论的二维碳 pnictides α-CX(X = N 和 P)的研究。尽管来自 pnictide 家族,但两个系统的电子和振动特性的趋势存在显着差异。α-CN 和 α-CP 的计算电子带隙分别为 3.77 eV 和 1.79 eV。α-CP 的直接性质和适中的间隙幅度表明其在光电和光伏器件应用领域的适用性,这由计算的系统吸收光谱证实。两个系统的独特声子色散曲线显示出高度各向异性的趋势。声学声子模式的多样性和陡峭性以及高声子群速度、低声子非谐性、在 α-CN 的情况下,高声子平均自由程 (MFP) 导致显着的热导率。与 α-CN 相比,α-CP 由于光声声子模式之间的间隙较小,具有较低的 MFP 和高非谐性,因此具有 292 W m 的显着较低的热导率–1 K –1。在α-CP的情况下,通过计算品质因数ZT来评估系统的热电性能,在300 K时为0.36,在更高的温度下进一步达到> 0.7;而对于 α-CN,由于其超高的热导率,ZT 值保持 < 0.1。本研究为探索用于高迁移率和高导热性纳米电子器件应用的碳基低维材料铺平了道路。
更新日期:2021-05-28
中文翻译:
α-CN 和 α-CP 单层热导率的密度泛函理论研究:对电子设备热管理的影响
这项工作介绍了基于密度泛函理论的二维碳 pnictides α-CX(X = N 和 P)的研究。尽管来自 pnictide 家族,但两个系统的电子和振动特性的趋势存在显着差异。α-CN 和 α-CP 的计算电子带隙分别为 3.77 eV 和 1.79 eV。α-CP 的直接性质和适中的间隙幅度表明其在光电和光伏器件应用领域的适用性,这由计算的系统吸收光谱证实。两个系统的独特声子色散曲线显示出高度各向异性的趋势。声学声子模式的多样性和陡峭性以及高声子群速度、低声子非谐性、在 α-CN 的情况下,高声子平均自由程 (MFP) 导致显着的热导率。与 α-CN 相比,α-CP 由于光声声子模式之间的间隙较小,具有较低的 MFP 和高非谐性,因此具有 292 W m 的显着较低的热导率–1 K –1。在α-CP的情况下,通过计算品质因数ZT来评估系统的热电性能,在300 K时为0.36,在更高的温度下进一步达到> 0.7;而对于 α-CN,由于其超高的热导率,ZT 值保持 < 0.1。本研究为探索用于高迁移率和高导热性纳米电子器件应用的碳基低维材料铺平了道路。