Dopant-Engineered Monolayer InAs: Linking Structural Modulation to Gas Adsorption and Optoelectronic Behavior

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Bulk indium arsenide (InAs) has excellent electronic properties but faces challenges like lattice mismatch and limited surface tunability.
• Few-layer InAs offers enhanced flexibility and surface reactivity, making it a promising material for novel applications.

Purpose of the Study:

• To investigate the effects of substitutional dopants and vacancies on the properties of monolayer InAs.
• To understand how structural modifications influence optoelectronic, mechanical, and chemical characteristics.
• To provide insights for designing tunable 2D InAs-based devices.

Main Methods:

• First-principles calculations were employed for a comprehensive investigation.
• Structural, optoelectronic, mechanical, and chemical properties were analyzed.
• Gas adsorption was simulated to assess chemical reactivity.

Main Results:

• Transition metal dopants (Co, Fe) increased the bandgap and reduced in-plane stiffness.
• Se and Pd dopants enhanced out-of-plane rigidity.
• Optical absorption broadened in the infrared region due to sub-bandgap transitions.
• Dopants like Co, Fe, and P improved binding and charge transfer with NO2 and NH3 molecules.

Conclusions:

• Dopants and vacancies offer a pathway to tune the structure-property relationships in 2D InAs.
• This study provides design principles for developing advanced optoelectronic and gas sensing applications using modified InAs monolayers.