2018
DOI: 10.1103/physrevmaterials.2.084603
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Metastable rocksalt ZnO is p -type dopable

Abstract: Despite decades of efforts, achieving p-type conductivity in the wide band gap ZnO in its groundstate wurtzite structure continues to be a challenge. Here we detail how p-type ZnO can be realized in the metastable, high-pressure rocksalt phase (also wide-gap) with Li as an external dopant. Using modern first-principles defect theory, we predict Li to dope the rocksalt phase p-type by preferentially substituting for Zn and introducing shallow acceptor levels. Formation of compensating donors like interstitial L… Show more

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Cited by 19 publications
(15 citation statements)
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“…Metastable polymorphs are important for technological applications because they can have completely different properties than those of their thermodynamically stable ground states. For example, it is theoretically predicted that the archetypical wide-band-gap (WBG) n-type semiconductor ZnO can be doped to form a p-type semiconductor using Li, if its rock salt polymorph, rather than wurtzite ground state, is stabilized [1]. This is important because WBG p-type semiconductors are desirable for (opto-)electronic devices, such as solar cells, thinfilm transistors, photodetectors, and light-emitting diodes [2][3][4], but their p-type doping is often difficult to achieve [5][6][7].…”
Section: Introductionmentioning
confidence: 99%
“…Metastable polymorphs are important for technological applications because they can have completely different properties than those of their thermodynamically stable ground states. For example, it is theoretically predicted that the archetypical wide-band-gap (WBG) n-type semiconductor ZnO can be doped to form a p-type semiconductor using Li, if its rock salt polymorph, rather than wurtzite ground state, is stabilized [1]. This is important because WBG p-type semiconductors are desirable for (opto-)electronic devices, such as solar cells, thinfilm transistors, photodetectors, and light-emitting diodes [2][3][4], but their p-type doping is often difficult to achieve [5][6][7].…”
Section: Introductionmentioning
confidence: 99%
“…We then show that these models can each be described within the Feynman formulation of quantum theory and be synthesized to derive the Feynman's form of the symmetrization procedure [15]. As we show elsewhere [16,17] and summarize here, this procedure can be transformed into a state-based symmetrization procedure which is empirically adequate yet differs from Dirac's procedure in form and meaning, in particular allowing for the natural emergence of reidentifiability in special cases.…”
mentioning
confidence: 90%
“…The zinc blend structure can be obtained using a ZnO epitaxial growth on cubic structured substrates whereas the rock salt one can only be synthesized under high temperature and pressure (around 9 GPa) conditions [48].…”
Section: Crystallographic Structurementioning
confidence: 99%