论文标题
Schottky屏障物理学的第一原理理论
First-Principles Theory for Schottky Barrier Physics
论文作者
论文摘要
我们为Schottky障碍物理学开发了第一原理理论。泊松方程通过静电电荷密度完全自吻,超出正常密度功能理论(DFT)电子结构迭代回路,从而使Schottky屏障完全从涉及半导体中的成千上万原子层的DFT计算。散装中的诱导电荷包括掺杂和带弯曲的传导和价带电荷,以及半导体间隙中的逃生状态的电荷。当诱导的电荷密度和诱导的静电电势到达自一矛盾时,确定肖特基屏障高度。
We develop a first-principles theory for Schottky barrier physics. The Poisson equation is solved completely self-consistently with the electrostatic charge density and outside the normal density functional theory (DFT) electronic structure iteration loop, allowing computation of a Schottky barrier entirely from DFT involving thousands of atomic layers in the semiconductor. The induced charge in the bulk consists of conduction and valence band charges from doping and band bending, as well as charge from the evanescent states in the gap of the semiconductor. The Schottky barrier height is determined when the induced charge density and the induced electrostatic potential reach self-consistency.