Band Alignment and the Built-in Potential of Solids
- Rensselaer Polytechnic Inst., Troy, NY (United States)
- Rensselaer Polytechnic Inst., Troy, NY (United States); Beijing Computational Science Research Center (China)
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. In this work, 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.
- Research Organization:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- SC0002623; AC02-05CH11231
- OSTI ID:
- 1544166
- Alternate ID(s):
- OSTI ID: 1481461
- Journal Information:
- Physical Review Letters, Vol. 121, Issue 19; ISSN 0031-9007
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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