Properties of Novel Non-Silicon Materials for Photovoltaic Applications: A First-Principle Insight.

ABSTRACT: Due to the low absorption coefficients of crystalline silicon-based solar cells, researchers have focused on non-silicon semiconductors with direct band gaps for the development of novel photovoltaic devices. In this study, we use density functional theory to model the electronic structure of a large database of candidates to identify materials with ideal properties for photovoltaic applications. The first screening is operated at the GGA level to select only materials with a sufficiently small direct band gap. We extracted twenty-seven candidates from an initial population of thousands, exhibiting GGA band gap in the range 0.5⁻1 eV. More accurate calculations using a hybrid functional were performed on this subset. Based on this, we present a detailed first-principle investigation of the

SUBMITTER: Rasukkannu M 

PROVIDER: S-EPMC6212800 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature