Impact Factor:0.0
DOI number:10.1088/0022-3727/49/9/095104
Journal:J. Phys. D: Appl. Phys.
Abstract:The worldwide problem of p-type doping in ZnO is investigated based on first-principles calculations by combining the standard density functional theory and hybrid functional methods. We find that p-type doping can be realized by inserting an ultrathin ZnX (X  =  S, Se and Te) layer, doped with NX or AgZn, into ZnO to form short-period (ZnO) m /(ZnX) n (m  >  n) superlattices. The formation energy is the lowest for NX or AgZn in the ZnX layer. The Zn-rich (Zn-poor) condition is favourable for the formation of the NX (AgZn) defect. Compensation by the native defects can be avoided for the Ag-doped (ZnO) m /(ZnX) n under the Zn-poor condition. The N (Ag) acceptor activation energy can be reduced from 0.45 (0.43) eV in ZnO to 0.33 (0.32) eV in (ZnO)5/(ZnS)1, 0.20 (0.24) eV in (ZnO)5/(ZnSe)1 and 0.12 (0.13) eV in (ZnO)5/(ZnTe)1, which is caused by the ZnX-monolayer modulation to the local structure around the NX or AgZn defect and the high-lying p-derived valence bands. Moreover, the band gaps can be tuned from 3.40 eV of ZnO to 3.21 eV of (ZnO)5/(ZnS)1, 2.41 eV of (ZnO)5/(ZnSe)1 and 2.26 eV of (ZnO)5/(ZnTe)1, which is promising for the integration of ZnO-based white light-emitting diodes.
Indexed by:Journal paper
Discipline:Natural Science
First-Level Discipline:Physics
Volume:49
Page Number:095104
Translation or Not:no
Date of Publication:2016-02-01