Accurate determination of the valence band edge in hard x-ray photoemission spectra using GW theory
Abstract
We introduce a new method for determining accurate values of the valence-band maximum in x-ray photoemission spectra. Specifically, we align the sharpest peak in the valence-band region of the experimental spectrum with the corresponding feature of a theoretical valence-band density of states curve from ab initio GW theory calculations. This method is particularly useful for soft and hard x-ray photoemission studies of materials with a mixture of valence-band characters, where strong matrix element effects can render standard methods for extracting the valence-band maximum unreliable. We apply our method to hydrogen-terminated boron-doped diamond, which is a promising substrate material for novel solar cell devices. By carrying out photoemission experiments with variable light polarizations, we verify the accuracy of our analysis and the general validity of the method.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Apr 27, 2016
- Source ID
- 10.1063/1.4947594
Entities
People
- Andrei Gloskovskii
- Charles Fadley
- Claus M Schneider
- Giuseppina Conti
- Gunnar Karl Pálsson
- Johannes Lischner
- Slavomir Nemsak
- Steven G Louie
- Wolfgang Drube
Organizations
- Army Research Office
- DESY
- Federal Ministry of Research, Technology and Space
- Formas
- Imperial College London
- Lawrence Berkeley National Laboratory
- National Science Foundation
- United States Department of Energy
- University of California