Prof. Dr. Miguel Marques
Artificial Intelligence for Integrated Material Science
- Roadmap on Machine learning in electronic structure
Kulik, H.J. and Hammerschmidt, T. and Schmidt, J. and Botti, S. and Marques, M.A.L. and Boley, M. and Scheffler, M. and Todorović, M. and Rinke, P. and Oses, C. and Smolyanyuk, A. and Curtarolo, S. and Tkatchenko, A. and Bartók, A.P. and Manzhos, S. and Ihara, M. and Carrington, T. and Behler, J. and Isayev, O. and Veit, M. and Grisafi, A. and Nigam, J. and Ceriotti, M. and Schütt, K.T. and Westermayr, J. and Gastegger, M. and Maurer, R.J. and Kalita, B. and Burke, K. and Nagai, R. and Akashi, R. and Sugino, O. and Hermann, J. and Noé, F. and Pilati, S. and Draxl, C. and Kuban, M. and Rigamonti, S. and Scheidgen, M. and Esters, M. and Hicks, D. and Toher, C. and Balachandran, P.V. and Tamblyn, I. and Whitelam, S. and Bellinger, C. and Ghiringhelli, L.M.
Electronic Structure 4 (2022)
view abstract 10.1088/2516-1075/ac572f
- Detection of Cu2Zn5SnSe8 and Cu2Zn6SnSe9 phases in co-evaporated Cu2ZnSnSe4 thin-films
Schwarz, T. and Marques, M.A.L. and Botti, S. and Mousel, M. and Redinger, A. and Siebentritt, S. and Cojocaru-Mirédin, O. and Raabe, D. and Choi, P.-P.
Applied Physics Letters 107 (2015)Cu2ZnSnSe4 thin-films for photovoltaic applications are investigated using combined atom probe tomography and ab initio density functional theory. The atom probe studies reveal nano-sized grains of Cu2Zn5SnSe8 and Cu2Zn6SnSe9 composition, which cannot be assigned to any known phase reported in the literature. Both phases are considered to be metastable, as density functional theory calculations yield positive energy differences with respect to the decomposition into Cu2ZnSnSe4 and ZnSe. Among the conceivable crystal structures for both phases, a distorted zinc-blende structure shows the lowest energy, which is a few tens of meV below the energy of a wurtzite structure. A band gap of 1.1 eV is calculated for both the Cu2Zn5SnSe8 and Cu2Zn6SnSe9 phases. Possible effects of these phases on solar cell performance are discussed. © 2015 AIP Publishing LLC.
view abstract 10.1063/1.4934847