Department of Physics and Astronomy

Rebecca Nelson Abstract

Rebecca J. Nelson, Characterize Opto-Electronic Properties of Mg_xZn_1-xSnN₂ Using First Principles Methods (Bishal B. Dumre, Richard E. Irving, and Sanjay V. Khare)

We implement density functional theory (DFT) and hybrid theory HSE06 to perform computations on Mg_xZn_1-xSnN₂ () using a quantum mechanical computer program called the Vienna Ab initio Simulation Package (VASP). Our motivation is to calculate the optoelectronic properties of Mg_xZn_1-xSnN₂ () and determine its capacity for usefulness as the absorption layer of a solar cell. MgSnN₂ and ZnSnN₂ in disordered wurtzite structure have been proven to show bandgaps of 2.3 eV and 1 eV respectively. By alloying them, we are hoping that the bandgap for the best alloy will approach 1.4 eV, which is the bandgap for the most efficient solar cell absorber layer according to the Shockley-Queisser limit.