Understanding and controlling inversion boundaries in ZnO
Source abstract
Abstract
In this paper, we report a study of the head-to-head (-O-Zn-O-) inversion boundaries (IB) in zinc oxide. We investigate the effect of impurities (Fe, Bi, Pr, Sn, Ti, and Sb) on the IB formation using ab-initio calculations in the framework of density-functional theory (DFT) for different atomic coverages. In agreement with experiment, DFT predicts spontaneous formation of IBs in Sb-, Sn-, and Fe-doped ZnO, with coverages of 1/3, 1/2, and 1 monolayer, respectively. Half a monolayer of Ti also lowers the IB formation energy, but brings it to about 1 J/m 2 , which is not enough to trigger IB formation. Bi and Pr do not sufficiently promote IB formation at conditions relevant for ZnO sintering. Inspired by the remarkable success of DFT for evaluation of IB energies, we discuss the implications for the IB design and control.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: ZnO doping and properties · Copper-based nanomaterials and applications · Ga2O3 and related materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (37)
Show source-provided references
1. Varistor ceramics10.1111/j.1151-2916.1999.tb01793.x ↗
2. Inversion domain boundaries in ZnO ceramics10.1557/JMR.1996.0253 ↗
3. Microstructural engineering of ZnO-based varistor ceramics10.1007/s10853-011-5937-2 ↗
4. Structure and chemistry of basal-plane inversion boundaries in antimony oxide-doped zinc oxide10.1111/j.1151-2916.2001.tb01068.x ↗
5. Nucleation and growth of basal-plane inversion boundaries in ZnO10.1016/j.jeurceramsoc.2006.06.006 ↗
6. Stable p-type conduction from Sb-decorated head-to-head basal plane inversion domain boundaries in ZnO nanowires10.1021/nl203848t ↗
7. High barrier effects of (0001) zinc oxide bicrystals: implication for varistor ceramics with inversion boundaries10.1557/JMR.2005.0243 ↗
8. Piezotronic tuning of potential barriers in ZnO bicrystals10.1002/adma.201705573 ↗
9. ZnO-based single crystal-polycrystal structures for piezotronic applications10.1111/jace.16120 ↗
10. Energetic and electronic properties of (0001) inversion domain boundaries in ZnO10.1002/pssb.201700429 ↗
11. New inversion boundary structure in Sb-doped ZnO predicted by DFT calculations and confirmed by experimental HRTEM10.1016/j.actamat.2020.08.035 ↗
12. Inversion domain boundaries in MN and Al dual-doped ZnO: atomic structure and electronic properties10.1111/jace.14931 ↗
13. Thermodynamic stability and electronic structure of pristine wurtzite ZnO{0001} inversion domain boundaries10.1103/PhysRevMaterials.5.023601 ↗
14. First-principles density functional study of dopant elements at grain boundaries in ZnO10.1103/PhysRevB.81.085324 ↗
15. Density functional theory study of stoichiometric and nonstoichiometric ZnO grain boundaries10.1103/PhysRevB.84.045305 ↗
16. Atomic structures and electrical properties of ZnO grain boundaries10.1111/j.1551-2916.2006.01481.x ↗
17. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
18. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
19. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
20. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
21. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
22. Errata: generalized gradient approximation made simple [Phys. Rev. Lett. 77 (1996)3865]10.1103/PhysRevLett.78.1396 ↗
23. G. Kresse, Recommended paw potentials for VASP DFT calculations, (Accessed: 2020-10-01) (https://cms.mpi.univie.ac.at/vasp/vasp/Recommended_PAW_potentials_DFT_calculations_using_vasp_5_2.html).
24. Activity of ZnO polar surfaces: an insight from surface energies10.1039/C4CP03221G ↗
25. Morkoç · 2008
26. Composition and structure of the RuO2(110) surface in an O2 and CO environment: implications for the catalytic formation of CO210.1103/PhysRevB.68.045407 ↗
27. Nist chemistry webbook, SRD 69, (Accessed: 2021-01-20) (https://webbook.nist.gov/cgi/cbook.cgi?ID=C7782447&Units=SI&Mask=1&Type=JANAFG&Table=on#JANAFG)).
28. The materials project: a materials genome approach to accelerating materials innovation10.1063/1.4812323 ↗
29. A fast and robust algorithm for Bader decomposition of charge density10.1016/j.commatsci.2005.04.010 ↗
30. Modified approach for calculating individual energies of polar and semipolar surfaces of group-III nitrides10.1103/PhysRevMaterials.3.023401 ↗
31. Temperature dependence of surface and grain boundary energies from first principles10.1103/PhysRevB.101.174103 ↗
32. Polarity engineering in polycrystalline ZnO by inversion boundaries10.1063/1.3159823 ↗
33. Atomic and electronic structure of [0001]/(-1-230) Σ7 symmetric tilt grain boundary in ZnO bicrystal with linear current-voltage characteristic10.1007/s10853-005-2665-5 ↗
34. Effect of ZnO grain boundaries on non-linearity: first-principles calculations10.1088/2053-1591/aac80f ↗
35. Comparison of wurtzite and zinc-blende GaAs surfaces as possible nanowire side walls: DFT stability calculations10.1016/j.susc.2013.03.012 ↗
36. New approaches for calculating absolute surface energies of wurtzite (0001)/(000–1): a study of ZnO and GaN10.1063/1.4952395 ↗
37. From the absolute surface energy to the stabilization mechanism of high index polar surface in wurtzite structure: the case of ZnO10.1016/j.jallcom.2018.09.194 ↗