Computational Study of Small Germanium Clusters Gen (n = 1–6): a DFT Approach

Semiconductors primarily Si and Ge are of high important due to their large technological applications in microelectronic industries. Germanium clusters offer high dielectric constant and also generate enormous carrier movement. Metal oxide semiconductor field effect transistor comprise of Ge clusters exhibit great retention duration, very low functional voltages, reduced power dissipation, and much better read, write and delete times. In this work, investigation of small germanium clusters, Gen (n = 1–6) invoking Density Functional Theory (DFT) technique is performed. Electronic properties as well as and various physico-chemical properties of these systems are calculated. HOMO–LUMO energy gap of these clusters fluctuate among 0.770 eV to 2.572 eV. Clusters at n = 2, 3, 5, and 6 show HOMO–LUMO energy gap greater than 1.5 eV, it indicates their possible uses in optoelectronic and photovoltaic devices. Clusters Ge and Ge2 exhibit maximum and minimum reactivity correspondingly. A fascinating relationship is observed among HOMO–LUMO energy gap and CDFT-based descriptors of Gen clusters.