XO(X=Be、Mg 和 Sr)纳米片热学特性的第一原理研究

IF 4.6 Q2 MATERIALS SCIENCE, BIOMATERIALS
B. Abdullah, Y. H. Azeez, N. R. Abdullah
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引用次数: 0

摘要

通过密度泛函理论研究了六方 XO([式:见正文],镁和锶)纳米片的电子结构和热性质。热特性是利用指定的电子特性结构参数计算得出的。报告了 XO 纳米片的热特性,包括熵、焓、自由能和热容。根据 GGA 和 HSE06 中的能隙值,发现 BeO 是绝缘体,而 MgO 和 SrO 是半导体。氧化锰纳米片的电负性和键合性质不同,导致热力学参数有相当大的差异,而这些参数与温度的函数关系类似。由于系统的二元氧化物内能和电子密度分布发生了变化,焓和熵随温度的升高而增加,而自由能则随温度的升高而降低。晶格吸收的热能随着温度的升高而增加,以至于其所有模式都被激活,系统开始显示出偏离线性关系的非谐调性。XO 纳米片的可变参数范围有助于开发热电纳米器件。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
First-principles investigation of the thermal properties of XO (X=Be, Mg and Sr) nanosheet
The electronic structures and thermal properties of hexagonal XO ([Formula: see text], Mg and Sr) nanosheets are studied within the density functional theory. The thermal properties are computed using the specified structural parameters of the electronic properties. Thermal properties including entropy, enthalpy, free energy and heat capacity for XO nanosheets are reported. It is found that BeO is an insulator, whereas MgO and SrO are semiconductors based on the energy gap value within GGA and HSE06. The electronegativity and bonding nature of XO nanosheets differ, resulting in considerable variations in thermodynamic parameters that follow a similar pattern as a function of temperature. Enthalpy and entropy increase with temperature whereas free energy falls, owing to a change in the binary oxide internal energy of the system and the electron density distribution. Thermal energy absorbed by the lattices grows with increasing temperature to the point at which all of their modes are activated and the systems start to display unharmonicity deviating from a linear dependence. Variable parameter ranges for XO nanosheets are useful in the development of thermoelectric nanodevices.
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来源期刊
ACS Applied Bio Materials
ACS Applied Bio Materials Chemistry-Chemistry (all)
CiteScore
9.40
自引率
2.10%
发文量
464
期刊介绍: ACS Applied Bio Materials is an interdisciplinary journal publishing original research covering all aspects of biomaterials and biointerfaces including and beyond the traditional biosensing, biomedical and therapeutic applications. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrates knowledge in the areas of materials, engineering, physics, bioscience, and chemistry into important bio applications. The journal is specifically interested in work that addresses the relationship between structure and function and assesses the stability and degradation of materials under relevant environmental and biological conditions.
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