Electronic structure and optical properties of Cu2CdGeS4: DFT calculations and X-ray spectroscopy measurements
作者： AA Lavrentyev , BV Gabrelian , VT Vu , PN Shkumat , VA Ocheretova
DOI: 10.1016/J.OPTMAT.2015.06.017
关键词:
摘要: Abstract We report on measurements of X-ray photoelectron core-level and valence-band spectra for pristine Ar+ ion-bombarded surfaces Cu2CdGeS4 single crystal. Electronic structure the compound is studied from both theoretical experimental viewpoints. Density functional theory (DFT) calculations employing augmented plane wave + local orbitals (APW + lo) method as incorporated in WIEN2k package are used to explore total partial densities states Cu2CdGeS4. The reveal that Cu 3d Cd 4d dominant contributors valence band: they contribute mainly at top bottom band. Additionally, indicate conduction band composed unoccupied Ge 4s S 3p states. Data present DFT confirmed experimentally by comparison a common energy scale emission bands representing distribution d, p XPS spectrum Main optical characteristics explored first-principles calculations.
harvard.edu
elsevier.com
sci-hub.se 参考文章(32)
N.I. Gidopoulos, Jorge Kohanoff, Density functional theory: basics, new trends and applications Wiley-Blackwell. pp. 532- 568 ,(2003)
P. Novák, F. Boucher, P. Gressier, P. Blaha, K. Schwarz, Electronic structure of the mixed valence system (YM){sub 2}BaNiO{sub 5} (M=Ca,Sr) Physical Review B. ,vol. 63, pp. 235114- ,(2001) , 10.1103/PHYSREVB.63.235114
M G Brik, I V Kityk, G L Myronchuk, O V Parasyuk, Photoinduced features of energy bandgap in quaternary Cu2CdGeS4 crystals. Journal of Physics: Condensed Matter. ,vol. 25, pp. 505802- ,(2013) , 10.1088/0953-8984/25/50/505802
A. H. Reshak, O. Y. Khyzhun, I. V. Kityk, A. O. Fedorchuk, H. Kamarudin, S. Auluck, O. V. Parasyuk, Electronic Structure of Quaternary Chalcogenide Ag 2 In 2 Ge(Si)S 6 Single Crystals and the Influence of Replacing Ge by Si: Experimental X-Ray Photoelectron Spectroscopy and X-Ray Diffraction Studies and Theoretical Calculations Science of Advanced Materials. ,vol. 5, pp. 316- 327 ,(2013) , 10.1166/SAM.2013.1460
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Hiroaki Matsushita, Akinori Katsui, Materials design for Cu-based quaternary compounds derived from chalcopyrite-rule Journal of Physics and Chemistry of Solids. ,vol. 66, pp. 1933- 1936 ,(2005) , 10.1016/J.JPCS.2005.09.028
V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyżyk, G. A. Sawatzky, Density-functional theory and NiO photoemission spectra Physical Review B. ,vol. 48, pp. 16929- 16934 ,(1993) , 10.1103/PHYSREVB.48.16929
Peter E. Blöchl, O. Jepsen, O. K. Andersen, Improved tetrahedron method for Brillouin-zone integrations Physical Review B. ,vol. 49, pp. 16223- 16233 ,(1994) , 10.1103/PHYSREVB.49.16223
O.Y. Khyzhun, G.L. Myronchuk, O.V. Zamuruyeva, O.V. Parasyuk, Electronic structure and photoelectrical properties of Ag2In2SiSe6 and Ag2In2GeSe6 Optical Materials. ,vol. 38, pp. 10- 16 ,(2014) , 10.1016/J.OPTMAT.2014.09.020
L.V Piskach, O.V Parasyuk, Ya.E Romanyuk, The phase equilibria in the quasi-binary Cu2GeS3/Se3/–CdS/Se/ systems Journal of Alloys and Compounds. ,vol. 299, pp. 227- 231 ,(2000) , 10.1016/S0925-8388(99)00797-5