Determining Schottky Barrier Heights of 2D GaSe and GaTe with Various Metals for Improved Solar Cells

A first-principles investigation of the electronic properties of two-dimensional gallium telluride (GaTe) and gallium selenide (GaSe) was conducted. These materials are promising candidates for photovoltaic and optoelectronic applications due to their band gaps compatible with the solar spectrum. Density-functional theory calculations were carried out to compute Schottky barrier heights at GaTe-metal and GaSe-metal interfaces and determine which one of these interfaces could maximize diode efficiency. The metals considered were aluminum, calcium, copper, palladium, and platinum. After determining the geometries of the metal-semiconductor interfaces, the Mott-Schottky approach was used to calculate the Schottky barrier heights. Determining these values in contact with different metals can facilitate device optimization for solar cells that use gallium selenide and gallium telluride as light-absorbing materials.