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p-doping in expanded phases of ZnO: An ab initio study

Authors: D. Hapiuk, M.A.L. Marques, P. Melinon, J.A. Flores-Livas, S. Botti, and B. Masenelli

Ref.: Phys. Rev. Lett. 108, 115903 (2012)

Abstract: The issue of p doping in nanostructured cagelike ZnO is investigated by state-of-the-art calculations. Our study is focused on one prototypical structure, namely, sodalite, for which we show that p-type doping is possible for elements of the V, VI, and VII columns of the periodic table. However, some dopants tend to form dimers, thus impairing the stability of this kind of doping. This difference of behavior is discussed, and two criteria are proposed to ensure stable p doping.

Citations: 17 (Google scholar)

DOI: 10.1103/PhysRevLett.108.115903

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Bibtex:

@article{Hapiuk_2012,
	doi = {10.1103/physrevlett.108.115903},
	url = {https://doi.org/10.1103%2Fphysrevlett.108.115903},
	year = 2012,
	month = {mar},
	publisher = {American Physical Society ({APS})},
	volume = {108},
	number = {11},
	author = {D. Hapiuk and Miguel A. L. Marques and P. Melinon and Jos{\'{e}} A. Flores-Livas and Silvana Botti and B. Masenelli},
	title = {{pDoping} in Expanded Phases of {ZnO}: {AnAb}~{InitioStudy}},
	journal = {Physical Review Letters}
}