Electronic properties of several two dimensional halides from ab initio calculations

Area of Science:

• Condensed Matter Physics
• Materials Science

Background:

• Two-dimensional (2D) materials, including halide monolayers, are of significant interest due to their unique electronic and optical properties.
• Understanding the fundamental electronic characteristics and stability of these materials is crucial for potential applications.

Purpose of the Study:

• To investigate the electronic properties and phonon spectra of various halide monolayers.
• To determine the impact of external electric fields on the electronic behavior of these 2D materials.

Main Methods:

• Employing density functional theory (DFT) calculations.
• Utilizing the HSE hybrid functional for accurate electronic bandgap determination.
• Analyzing phonon spectra to assess dynamic stability.

Main Results:

• Electronic bandgaps were calculated to be within the range of 3.0 to 7.5 eV.
• Phonon spectra confirmed the dynamic stability of the studied halide monolayers.
• A semiconductor-to-metal transition was observed in some systems when subjected to an external electric field.

Conclusions:

• Halide monolayers possess tunable electronic properties and inherent stability.
• The electric-field-induced semiconductor-to-metal transition offers potential for novel electronic device functionalities.