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<p>The structural and optoelectronic properties of the pristine monolayer AlAs<sub>3</sub> have been calculated using the quantum mechanical model density functional theory. The monolayer was found to have a zigzag-like structure with a lattice parameter of 7.67 Å. The monolayer was found to be stable at normal room temperature. The electrical properties, like band structure and projected density of states, are calculated, which shows a direct bandgap nature of value 1.17&#xa0;eV. The monolayer was found to have light absorption in the infrared, visible, and ultraviolet regions. The results show that the monolayer has potential application in optoelectronic devices.</p>

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Structural and optoelectronic properties analysis of 2D AlAs3 monolayer using first-principles calculations

  • 期刊论文

  • 发表日期：

    2026年5月21日

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  • S. J. Khengar,
  • P. R. Parmar,
  • Nidhi Modi

摘要

The structural and optoelectronic properties of the pristine monolayer AlAs3 have been calculated using the quantum mechanical model density functional theory. The monolayer was found to have a zigzag-like structure with a lattice parameter of 7.67 Å. The monolayer was found to be stable at normal room temperature. The electrical properties, like band structure and projected density of states, are calculated, which shows a direct bandgap nature of value 1.17 eV. The monolayer was found to have light absorption in the infrared, visible, and ultraviolet regions. The results show that the monolayer has potential application in optoelectronic devices.