Theoretical study of [111]-germanium nanowires as anode materials in rechargeable batteries: a density functional theory approach

In this work, we present a Density Functional Theory (DFT) study of hydrogen-passivated germanium nanowires grown along the [111] crystallographic direction. The is performed within local density approximation (LDA) and supercell technique. Four different diameters were considered surface hydrogen atoms replaced by Li ones using sequential process. results indicate that have semiconductor behaviour energy band gap diminishes when number per unit cell increases. formation reveal increase stability Ge nanowires, there charge transfer from to atoms. open circuit voltage values are almost independent concentration On other hand, lithium storage capacity could be good candidates incorporated as anodic materials in new generation rechargeable batteries.