标题： 分子和材料呼吸费米子系统中态密度与电荷转移动力学的比例：熵主导方法的视角 显示英文标题

标题： Density of States Proportion on Charge Transfer Kinetics in Breathing Fermionic Systems of Molecules and Materials: A Perspective of Entropy-Ruled Method

摘要： 概念化、理论、方法的发展和实施对于探索科学和技术的新维度始终非常重要，这在各种功能驱动的潜在应用（例如，电子器件、电荷存储器件）中需求量很大。众多实验和理论研究强调了提出新理论或方法以量化电荷传输（CT）计算（例如，迁移率和电导率）通过适当过程和方法的必要性。 基于此动机，最近提出了熵支配的电荷动力学方法，该方法通过量子-经典过渡类比统一了带间和跳跃传输机制。在这里，能量（以化学势表示）缩放的熵与态密度（DOS）成正比；因此被称为DOS比例。这一比例主要作为分子和材料系统中电荷传输计算的关键描述符，直接关联所有CT量，如迁移率、电导率、电流密度等。 这一观点解释了熵支配方法在整个传输范围内从离域带状到局域化（或跳跃）传输的独特性质。讨论了爱因斯坦关系和玻尔兹曼方法的有效性和局限性，并探讨了不同极限和物理条件下的无序分子和周期系统的特性。最后，针对相关电子动态系统和器件的未来前景和发展进行了展望。 值得注意的是，新的DOS比例及相关熵支配传输形式对于培育半导体科学和技术迈向新时代具有根本性的更重要的意义。 显示英文摘要

摘要： 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). Numerous experimental and theoretical studies urge the necessity of a new theory or method to quantify the exact value of charge transport (CT) calculations (e.g., mobility and conductivity) through the appropriate process and methods. With this motivation, the entropy-ruled charge dynamics method has been recently proposed, which unifies band and hopping transport mechanism via quantum-classical transition analogy. Here, the energy (in terms of chemical potential) scaled entropy has a direct proportion with the density of states (DOS); and hence it is termed as DOS proportion. This proportion principally acts as a key descriptor for charge transport calculations in both molecular and materials systems, which is directly connected with all CT quantities like mobility, conductivity, current density etc. This perspective explains a unique nature of entropy-ruled method for the entire transport range from delocalized band to localization (or hopping) transport. The validity and limitations of Einstein relation and Boltzmann approach are discussed with different limits and physical conditions for disordered molecules and periodic systems. Finally, the futuristic scope and expected progress is addressed for correlated electron dynamical systems and devices. It is well-noted that the new DOS proportion and related entropy-ruled transport formalism are fundamentally more important for nurturing semiconducting science and technology towards a new era.