Search results for "band engineering"
showing 2 items of 2 documents
Floquet engineering with quantum optimal control theory
2023
Abstract Floquet engineering consists in the modification of physical systems by the application of periodic time-dependent perturbations. The search for the shape of the periodic perturbation that best modifies the properties of a system in order to achieve some predefined metastable target behavior can be formulated as an optimal control problem. We discuss several ways to formulate and solve this problem. We present, as examples, some applications in the context of material science, although the methods discussed here are valid for any quantum system (from molecules and nanostructures to extended periodic and non periodic quantum materials). In particular, we show how one can achieve the…
Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites
2017
Quaternary chalcopyrites have shown to exhibit tunable band gaps with changing anion composition. Inspired by these observations, the underlying structural and electronic considerations are investigated using a combination of experimentally obtained structural data, molecular orbital considerations, and density functional theory. Within the solid solution Cu2ZnGeS4-x Se x , the anion bond alteration parameter changes, showing larger bond lengths for metal-selenium than for metal-sulfur bonds. The changing bonding interaction directly influences the valence and conduction band edges, which result from antibonding Cu-anion and Ge-anion interactions, respectively. The knowledge of the underlyi…