Realization of p-Type Conductivity in ZnO via Potassium Doping
M. Bousmahaa, M.A. Bezzerrouk a, R. Baghdad a, K. Chebbah a, B. Kharroubi a, and B. Bouhafs b
aDepartment of Physics, Faculty of Material Sciences, Ibn Khaldoun University - Tiaret, BP 78, Zaaroura Road, 14000 Tiaret, Algeria
bModeling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbès, Sidi Bel Abbès 22000, Algeria
Received: December 27, 2015; Revised version: April 23, 2016; In final form: May 19, 2016
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Our work focuses on the study of the electronic structure of undoped and K-doped ZnO using density functional theory as implemented in the Wien2k package. Generalized gradient approximation and GGA plus Tran-Blaha-modified Becke-Johnson (TB-mBJ) were used to calculate the exchange-correlation energy. From the electronic properties, ZnO has a direct band gap in (Γp-Γp) direction with a value of 0.76 eV within GGA and 2.63 eV within GGA + TB-mBJ. For the K-doped ZnO (12.5%) the gap was found to be 1.15 eV within GGA and 3.28 eV within GGA + TB-mBJ, we have observed that an emersion of a new narrow band exists in the valence band which is mainly caused by K 3p states with a little Zn 4s and Zn 3d effect.

DOI: 10.12693/APhysPolA.129.1155
PACS numbers:, 81.05.Dz, 73.20.At