Theory Department
Max Planck Institute of Microstructure Physics
1997    
1998    
1999    
2000    
2001    
2002    
2003    
2004    
2005    
2006    
2007    
2008    
2009    
2010    
2011    
2012    
2013    
2014    
2015    
2016    
2017    
2018    
2019    
2020    
2021    
Ehlen, N., Senkovskiy, B. V., Fedorov, A. V., Peruchhi, A., Di Pietro, P., Sanna, A., Profeta, G., Petaccia, L., Grüneis, A.

Evolution of electronic structure of few-layer phosphorene from angle-resolved photoemission spectroscopy of black phosphorous
Physical Review B 94, (25),pp 255410/1-12 (2016)
A complete set of tight-binding parameters for the description of the quasiparticle dispersion relations of black phosphorous (BP) and N-layer phosphorene with N = 1 ... ∞ is presented. The parameters, which describe valence and conduction bands, are fit to angle-resolved photoemission spectroscopy (ARPES) data of pristine and lithium doped BP. We show that zone-folding of the experimental three-dimensional electronic band structure of BP is a simple and intuitive method to obtain the layer-dependent two-dimensional electronic structure of few-layer phosphorene. Zone folding yields the band gap of N-layer phosphorene in excellent quantitative agreement to experiments and ab initio calculations. A combined analysis of optical absorption and ARPES spectra of pristine and doped BP is used to estimate a value for the exciton binding energy of BP.

TH-2016-47