Assessment of the structural and electronic properties of Ga_xIn_1-xP semiconductors for betavoltaic energy conversion systems

Ga_xIn_1-xP systems are suitable for the semiconductor absorber in betavoltaic batteries. It is well known that betavoltaic batteries offer unique advantages over conventional batteries, including long-term operation lifetime and high energy densities. However, radiation-induced damage in the semiconducting absorber has detrimental effects in the conversion efficiency and longevity of betavoltaic batteries. In this context, the structural and electronic properties of Ga_xIn_1-xP systems for 0 ≤ x ≤ 1 were investigated using first-principles calculations. The minimum energy structures were determined by systematic examination of a series of atomic configurations. The dynamical stability of the Ga_xIn_1-xP systems was confirmed by the absence of negative phonon frequencies in the phonon band structure. This work provides a detailed analysis of the electronic properties and structural properties. The effect that radiation-induced damage in Ga_0.5In_0.5P system were investigated in ab-initio molecular dynamics simulation of recoil atoms.