Band Alignment and the Built-in Potential of Solids

Duk-Hyun Choe, Damien West, and Shengbai Zhang
Phys. Rev. Lett. 121, 196802 – Published 9 November 2018

Abstract

The built-in potential is of central importance to the understanding of many interfacial phenomena because it determines the band alignment at the interface. Despite its importance, its exact sign and magnitude have generally been recognized as ill-defined quantities for more than half a century. Here, we provide a common energy reference of bulk matter which leads to an unambiguous definition of the built-in potential and innate (i.e., bulk) band alignment. Further, we find that the built-in potential is explicitly determined by the bulk properties of the constituent materials when the system is in electronic equilibrium, while the interface plays a role only in the absence of equilibrium. Our quantitative theory enables a unified description of a variety of important properties of interfaces, ranging from work functions to Schottky barriers in electronic devices.

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  • Received 2 December 2017
  • Revised 16 July 2018

DOI:https://doi.org/10.1103/PhysRevLett.121.196802

© 2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Duk-Hyun Choe1, Damien West1, and Shengbai Zhang1,2,*

  • 1Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA
  • 2Beijing Computational Science Research Center, 10 East Xibeiwang Road, Beijing 100193, China

  • *Corresponding author. zhangs9@rpi.edu.

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Vol. 121, Iss. 19 — 9 November 2018

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