The wide range of applications scaling from electronics, energy storage, sensing, catalysis, and thermal management to medical applications, the 2D materials with key aspects such as atomic thickness, high surface area, electronic, optical, thermal properties and mechanical strength have potential to revolutionize industries. The researchers are trying to unveil new areas of such materials as they have vibrant properties and versatility. This study focuses on understanding the monolayer formed by Rb and Te in the hexagonal phase. WIEN2k software package was deployed to analyse the physical properties of the monolayer. The monolayer was optimized with Monkhorst-Scheme and the electronic band structure displays a direct band gap and is a semiconductor with the energy band gap value of 1.03 eV. On computing other properties such as, dynamical, optical and the monolayer exhibiting low direct band gap, it can have promising applications in the fields of nano-optoelectronics.

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Investigation of 2D Hexagonal I2 - VI Group Compound via First Principles Calculation

  • G. Sneha,
  • R. D. Eithiraj

摘要

The wide range of applications scaling from electronics, energy storage, sensing, catalysis, and thermal management to medical applications, the 2D materials with key aspects such as atomic thickness, high surface area, electronic, optical, thermal properties and mechanical strength have potential to revolutionize industries. The researchers are trying to unveil new areas of such materials as they have vibrant properties and versatility. This study focuses on understanding the monolayer formed by Rb and Te in the hexagonal phase. WIEN2k software package was deployed to analyse the physical properties of the monolayer. The monolayer was optimized with Monkhorst-Scheme and the electronic band structure displays a direct band gap and is a semiconductor with the energy band gap value of 1.03 eV. On computing other properties such as, dynamical, optical and the monolayer exhibiting low direct band gap, it can have promising applications in the fields of nano-optoelectronics.