First-Principles Theory for Schottky Barrier Physics

Abstract

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.

References in corpus (7)

• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene
• Molecular Electronics by Chemical Modification of Semiconductor Surfaces
• Schottky barrier formation and band bending revealed by first principles calculations
• Influence of interface structure on electronic properties and Schottky barriers in Fe/GaAs magnetic junctions
• Schottky barrier lowering due to interface states in 2D heterophase devices
• Van der Waals Schottky barriers as interface probes of the correlation between chemical potential shifts and charge density wave formation in 1T-TiSe${}_2$ and 2H-NbSe${}_2$

Cited by in corpus (3)

• Contact resistance and interfacial engineering: Advances in high-performance 2D-TMD based devices
• First-principles studies of Schottky barriers and tunneling properties at Al(111)/Si(111) and CoSi${}_2$(111)/Si(111) interfaces
• Memristive switching in the surface of a charge-density-wave topological semimetal