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Bandgap nature of chalcopyrite ZnXP2 (X = Si, Ge, Sn).
- Source :
-
Computational Materials Science . Jun2017, Vol. 133, p152-158. 7p. - Publication Year :
- 2017
-
Abstract
- The bandgap nature and near-edge band structure of the chalcopyrite ZnXP 2 (X = Si, Ge, Sn) are investigated using the first-principles approaches. For these materials, whereas the valence band maximums are well defined, there are several competing near-extrema at the conduction band-edge. Moreover, the energetically near-degenerate conduction states are usually derived from different electron orbitals, which results in distinct optical properties and thus different bandgap types. A pseudo-direct bandgap, which is related to a weak optical absorption onset, can also be found beside the well-known direct and indirect bandgaps. In this work, we first investigate the fundamental properties of the band-edge electronic states using the density functional theory with the generalized gradient approximation. The origins of bandgap anomaly of the ZnXP 2 systems are then analyzed. Finally, we perform the many-body electronic structure calculations for more reliable band orderings. The quasiparticle calculations indicate that whereas ZnSiP 2 and ZnSnP 2 have a pseudo-direct and a direct bandgap, respectively. However, ZnGeP 2 has a bandgap with mixed pseudo-direct and indirect characters. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09270256
- Volume :
- 133
- Database :
- Academic Search Index
- Journal :
- Computational Materials Science
- Publication Type :
- Academic Journal
- Accession number :
- 122328135
- Full Text :
- https://doi.org/10.1016/j.commatsci.2017.03.016