Electronic structure of ScN determined using optical spectroscopy, photoemission, andab initiocalculations

D. Gall, M. Städele, K. Järrendahl, I. Petrov, P. Desjardins, R. T. Haasch, T.-Y. Lee, J. E. Greene
2001 Physical Review B (Condensed Matter)  
Experimental and ab initio computational methods are employed to conclusively show that ScN is a semiconductor rather than a semimetal; i.e., there is a gap between the N 2p and the Sc 3d bands. Previous experimental investigators reported, in agreement with band structure calculations showing a band overlap of 0.2 eV, that ScN is a semimetal while others concluded that it is a semiconductor with a band gap larger than 2 eV. We have grown high quality, single crystalline ScN layers on MgO͑001͒
more » ... layers on MgO͑001͒ and on TiN͑001͒ buffer layers on MgO͑001͒ by ultrahigh vacuum reactive magnetron sputter deposition. ScN optical properties were determined by transmission, reflection, and spectroscopic ellipsometry while in-situ x-ray and ultraviolet valence band photoelectron spectroscopy were used to determine the density of states ͑DOS͒ below the Fermi level. The measured DOS exhibits peaks at 3.8 and 5.2 eV stemming from the N 2p bands and at 15.3 eV due to the N 2s bands. The imaginary part of the measured dielectric function 2 consists of two primary features due to direct X-and ⌫-point transitions at photon energies of 2.7 and 3.8 eV, respectively. For comparison, the ScN band structure was calculated using an ab initio Kohn-Sham approach which treats the exchange interactions exactly within density-functional theory. Calculated DOS and the complex dielectric function are in good agreement with our ScN valence-band photoelectron spectra and measured optical properties, respectively. We conclude, combining experimental and computational results, that ScN is a semiconductor with an indirect ⌫ -X bandgap of 1.3Ϯ0.3 eV and a direct X-point gap of 2.4Ϯ0.3 eV.
doi:10.1103/physrevb.63.125119 fatcat:jubwqgjxmffkbkfnhwbh7fliia