Optoelectronic properties of KDP by first principle calculations
Article first published online: 26 JUN 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: 14th International Density Functional Theory Conference
Volume 113, Issue 6, pages 865–872, 15 March 2013
How to Cite
Aliabad, H. A. R., Fathabadi, M. and Ahmad, I. (2013), Optoelectronic properties of KDP by first principle calculations. Int. J. Quantum Chem., 113: 865–872. doi: 10.1002/qua.24258
- Issue published online: 6 FEB 2013
- Article first published online: 26 JUN 2012
- Manuscript Accepted: 31 MAY 2012
- Manuscript Revised: 2 MAY 2012
- Manuscript Received: 20 DEC 2011
The optoelectronic properties of KDP (KH2PO4), in orthorhombic and tetragonal phases, have been investigated by generalized gradient approximation (GGA) and mBJ-GGA within density functional theory. The calculated fundamental indirect band gaps for orthorhombic and tetragonal KDPs are 2.83 and 4.35 eV, respectively. The calculated effective mass of electron, in this compound, is very close to the effective mass of carriers in a bilayer graphene. The electron density plots show that the covalent bonds between P and O within the PO4 tetrahedra are symmetric in tetragonal phase, whereas in the orthorhombic phase this symmetry breaks, which affects the covalent bonds among the tetrahedra. The comparison of the calculated optical spectra by GGA and mBJ-GGA with the experimental results reveals that the optical dispersion spectra by mBJ-GGA are in closer agreement with the experimental results. © 2012 Wiley Periodicals, Inc.