Density of States Proportion via Quantum-Classical Transition Analogy for Band and Hopping Transport Systems

Conceptualization, theory/method developments and implementations are always of great importance and an interesting task to explore a new dimension in science and technology, which is highly solicited for various functional-driven potential applications (e.g., electronic devices, charge storage devices). With this motivation, we newly proposed a density of states proportion from quantum-classical transition analogy (QCTA) for degenerate and nondegenerate molecular and material systems, which is the best descriptor to identify the suitable molecules and materials for novel electronic applications. In principle, the QCTA-based transport relation is verified by four-sets of analytical procedures for some molecular and material systems. Here, the entropy scaled chemical potential (or, vice-versa) is a main influencing factor for the density of states (i.e., DOS proportion), also it provides a new version of Einstein’s diffusion-mobility relation (D/µ) for highly doped and quantum systems. The validity of our entropy-ruled D/µ formalism is tested through some hopping (disordered) and band transport (periodic) systems using electronic structure calculations and numerical simulations. We have shown how the obtained ideality factor from the Navamani-Shockley diode equation helps to categorize the typical transport in different molecular systems, as either the Langevin type or Shockley–Read–Hall mechanism. Our proposed charge transport method is fundamentally more important for nurturing semiconducting science and technology towards a new era.

PACS numbers: 81.05.Fb, 85.35.Ds, 71.20.-b, 05.70.-a, 72.20.Ee