Designing AM₂Pn₂ Materials for Use as Solar Photovoltaics by Alloying

Some compositions of the formula AM₂Pn₂ have recently been observed as promising solar absorbers through high-throughput computing. In this talk, I will discuss generating new candidate materials from a parent structure by isovalent substitutions (A= Ba, Sr, Ca, Yb, Eu, Mg, M=Mn, Mg, Cd, Zn, Pn= Bi, Sb, As, P). We explore the thermodynamic and electronic properties of these compounds to screen for those which may be high efficiency solar photovoltaics. We find that in this family many of the materials are thermodynamically stable in the same crystal structure and have a range of computed bandgaps. In order to further increase the design space for an optimal material, the alloys between the endmember AM₂Pn₂ compounds will be considered for their effect on stability and optical properties. I will discuss computational tools to screen for stable and desirable alloys in a high throughput fashion and suggest guidelines for materials that may be promising for use as single junction or tandem solar cells.