Temperature-dependent thermoelastic properties of GaSb and InSb semiconductors: Identification through ab initio DFT simulations


Baloğlu E. C. , TOFFOLİ H., DAL H.

Physica B: Condensed Matter, vol.643, 2022 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 643
  • Publication Date: 2022
  • Doi Number: 10.1016/j.physb.2022.414135
  • Journal Name: Physica B: Condensed Matter
  • Journal Indexes: Science Citation Index Expanded, Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, INSPEC, Metadex, Civil Engineering Abstracts
  • Keywords: Density functional theorem, Helmholtz free energy, Infrared sensors, Thermal constants, Elastic constants, GaSb, InSb, ELASTIC-CONSTANTS, THERMODYNAMIC PROPERTIES, GALLIUM ANTIMONIDE, OPTICAL-PROPERTIES, INDIUM-ANTIMONIDE, PRESSURE, GROWTH, DYNAMICS, SI

Abstract

© 2022 Elsevier B.V.III–V semiconductors are extensively used in infrared sensor applications due to their superior structural and optical properties. Due to the extremes in the manufacturing and operating temperatures of the sensors, the knowledge of temperature-dependent elastic constants of these materials is of great importance. However, reliable measurements across a large range of temperatures prove difficult due to limitations of experimental setups. Density functional theory calculations present an affordable alternative. In this work, temperature-dependent elastic properties of InSb and GaSb are investigated using density functional theory within the quasiharmonic approximation. Calculated properties relevant for operation in a wide temperature range are presented including second order elastic constants, Young's modulus (E), shear modulus (μ), Poisson's ratio ν and the coefficient of thermal expansion (α). Our results are compared to available experimental values and good agreement is observed.