Andrew Pike1,Zhenkun Yuan1,Muhammad Hasan2,Gideon Kassa1,Kirill Kovnir2,Jifeng Liu1,Geoffroy Hautier1
Dartmouth College1,Iowa State University of Science and Technology2
Andrew Pike1,Zhenkun Yuan1,Muhammad Hasan2,Gideon Kassa1,Kirill Kovnir2,Jifeng Liu1,Geoffroy Hautier1
Dartmouth College1,Iowa State University of Science and Technology2
Some compositions of the formula AM<sub>2</sub>Pn<sub>2</sub> have recently been observed as promising solar absorbers through high-throughput computing. In this talk, I will explore how isovalent substitutions on this crystal structure can tune the band structure and defects (A= Ba, Sr, Ca, Yb, Eu, Mg, M=Mn, Mg, Cd, Zn, Pn= Bi, Sb, As, P). In order to increase the design space for an optimal material, the alloys between the endmember AM<sub>2</sub>Pn<sub>2</sub> compounds will be considered for their effect on stability and optical properties. Our results show that many members of this class of materials are stable and have a range of bandgaps from metallic behavior to well above what is optimal for solar applications.