Nonstoichiometry and Hole Doping in NiO

Jorge Osorio-Guillén; Stephan Lany; Alex Zunger

doi:10.1063/1.3295330

Nonstoichiometry and Hole Doping in NiO

Jorge Osorio-Guillén
, Stephan Lany
, Alex Zunger

Materials Science

Research output: Contribution to conference › Paper › peer-review

35 Scopus Citations

Abstract

We have study by means of DFT+U and thermodynamic calculations the doping response of the p-type transparent oxide NiO. We have found from the calculated defect formation enthalpies that Ni vacancy, not the O interstitial, is the main source of nonstoichiometry in NiO. On the other hand, the calculated free-hole concentration at room temperature of pure NiO remains very low compared to the concentration of Ni vacancies; this is due to the too large ionization energy of the Ni vacancy. The free-hole concentration can be strongly increased by extrinsic dopants with a more shallow donor as it is illustrated for the case of Li.

Original language	American English
Pages	128-129
Number of pages	2
DOIs	https://doi.org/10.1063/1.3295330 https://doi.org/10.1063/1.3295330
State	Published - 2009
Event	29th International Conference on Physics of Semiconductors, ICPS 29 - Rio de Janeiro, Brazil Duration: 27 Jul 2008 → 1 Aug 2008

Conference

Conference	29th International Conference on Physics of Semiconductors, ICPS 29
Country/Territory	Brazil
City	Rio de Janeiro
Period	27/07/08 → 1/08/08

NLR Publication Number

NREL/CP-590-49097

Keywords

Defect levels
Formation energies
Hole doping
Intrinsic defects
Nickel oxide

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title = "Nonstoichiometry and Hole Doping in NiO",

abstract = "We have study by means of DFT+U and thermodynamic calculations the doping response of the p-type transparent oxide NiO. We have found from the calculated defect formation enthalpies that Ni vacancy, not the O interstitial, is the main source of nonstoichiometry in NiO. On the other hand, the calculated free-hole concentration at room temperature of pure NiO remains very low compared to the concentration of Ni vacancies; this is due to the too large ionization energy of the Ni vacancy. The free-hole concentration can be strongly increased by extrinsic dopants with a more shallow donor as it is illustrated for the case of Li.",

keywords = "Defect levels, Formation energies, Hole doping, Intrinsic defects, Nickel oxide",

author = "Jorge Osorio-Guill{\'e}n and Stephan Lany and Alex Zunger",

year = "2009",

doi = "10.1063/1.3295330",

language = "American English",

pages = "128--129",

note = "29th International Conference on Physics of Semiconductors, ICPS 29 ; Conference date: 27-07-2008 Through 01-08-2008",

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TY - CONF

T1 - Nonstoichiometry and Hole Doping in NiO

AU - Osorio-Guillén, Jorge

AU - Lany, Stephan

AU - Zunger, Alex

PY - 2009

Y1 - 2009

N2 - We have study by means of DFT+U and thermodynamic calculations the doping response of the p-type transparent oxide NiO. We have found from the calculated defect formation enthalpies that Ni vacancy, not the O interstitial, is the main source of nonstoichiometry in NiO. On the other hand, the calculated free-hole concentration at room temperature of pure NiO remains very low compared to the concentration of Ni vacancies; this is due to the too large ionization energy of the Ni vacancy. The free-hole concentration can be strongly increased by extrinsic dopants with a more shallow donor as it is illustrated for the case of Li.

AB - We have study by means of DFT+U and thermodynamic calculations the doping response of the p-type transparent oxide NiO. We have found from the calculated defect formation enthalpies that Ni vacancy, not the O interstitial, is the main source of nonstoichiometry in NiO. On the other hand, the calculated free-hole concentration at room temperature of pure NiO remains very low compared to the concentration of Ni vacancies; this is due to the too large ionization energy of the Ni vacancy. The free-hole concentration can be strongly increased by extrinsic dopants with a more shallow donor as it is illustrated for the case of Li.

KW - Defect levels

KW - Formation energies

KW - Hole doping

KW - Intrinsic defects

KW - Nickel oxide

UR - https://www.scopus.com/pages/publications/74949085549

U2 - 10.1063/1.3295330

DO - 10.1063/1.3295330

M3 - Paper

AN - SCOPUS:74949085549

SP - 128

EP - 129

T2 - 29th International Conference on Physics of Semiconductors, ICPS 29

Y2 - 27 July 2008 through 1 August 2008

ER -

Nonstoichiometry and Hole Doping in NiO

Abstract

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NLR Publication Number

Keywords

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