First-principles study for thermodynamic properties of wurtzite indium pnictides

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• 作者：Shweta D. Dabhi ; Prafulla K. Jha
• 刊名：Journal of Thermal Analysis and Calorimetry
• 出版年：2016
• 出版时间：June 2016
• 年：2016
• 卷：124
• 期：3
• 页码：1341-1347
• 全文大小：1,128 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Sciences
  Polymer Sciences
  Physical Chemistry
  Inorganic Chemistry
  Measurement Science and Instrumentation
  
• 出版者：Akad茅miai Kiad贸, co-published with Springer Science+Business Media B.V., Formerly Kluwer Academic
• ISSN：1572-8943
• 卷排序：124

文摘

The results of the thermodynamical functions such as lattice specific heat at constant volume, entropy, Debye temperature, internal energy and vibrational free energy with temperature are presented to understand the thermal behaviour and performance of three indium pnictide compounds in wurtzite phase. We have used a first-principles method based on density functional theory and quasi-harmonic approximation. Phonon dispersion curves show no imaginary frequency for any phonon modes throughout the Brillouin zone which confirms the dynamical stability of these compounds in wurtzite phase. Our calculated vibrational frequency matches well with experimental Raman spectra of corresponding wurtzite nanowires. Internal energy and vibrational contribution of Helmholtz free energy, respectively, increases and decreases with temperature. An increase with temperature is observed for entropy. The variation of specific heat at constant volume and Debye temperature is also presented and correlated with speed of phonons and phonon mean free path. The characteristic features of temperature variation of considered thermodynamic functions are in line with those of other crystalline semiconductors.KeywordsAb initioIndium pnictideThermal propertiesLattice dynamics