DOI: 10.1063/1.1380994. Energetics of native defects in ZnO

10.1063/1.1380994

Crossref journal-article

AIP Publishing

Journal of Applied Physics (317)

Abstract

We have investigated the formation energies and electronic structure of native defects in ZnO by a first-principles plane-wave pseudopotential method. When p-type conditions are assumed, the formation energies of donor-type defects can be quite low. The effect of self-compensation by the donor-type defects should be significant in p-type doping. Under n-type conditions, the oxygen vacancy exhibits the lowest formation energy among the donor-type defects. The electronic structure, however, implies that only the zinc interstitial or the zinc antisite can explain the n-type conductivity of undoped ZnO.

Bibliography

Oba, F., Nishitani, S. R., Isotani, S., Adachi, H., & Tanaka, I. (2001). Energetics of native defects in ZnO. Journal of Applied Physics, 90(2), 824â828.

Authors 5

Fumiyasu Oba (first)
Shigeto R. Nishitani (additional)
Seiji Isotani (additional)
Hirohiko Adachi (additional)
Isao Tanaka (additional)

References 42 Referenced 359

10.1111/j.1151-2916.1999.tb01793.x / J. Am. Ceram. Soc. (1999)
10.1143/JJAP.10.736 / Jpn. J. Appl. Phys. (1971)
10.1143/JJAP.16.1361 / Jpn. J. Appl. Phys. (1977)
10.1143/JJAP.24.L781 / Jpn. J. Appl. Phys., Part 2 (1985)
10.1063/1.351309 / J. Appl. Phys. (1992)
10.1143/JJAP.38.L166 / Jpn. J. Appl. Phys., Part 2 (1999)
{'key': '2024020700434118800_r7', 'first-page': 'L2505', 'volume': '38', 'year': '1999', 'journal-title': 'Jpn. J. Appl. Phys., Part 2'} / Jpn. J. Appl. Phys., Part 2 (1999)
10.1007/BF01352351 / Z. Phys. B (1978)
10.1002/pssa.2211210123 / Phys. Status Solidi A (1990)
{'key': '2024020700434118800_r10', 'first-page': '367', 'volume': '57', 'year': '1992', 'journal-title': 'Zh. Prikl. Spektrosk.'} / Zh. Prikl. Spektrosk. (1992)
10.1063/1.116699 / Appl. Phys. Lett. (1996)
10.1149/1.2221143 / J. Electrochem. Soc. (1993)
10.1143/JJAP.38.L113 / Jpn. J. Appl. Phys., Part 2 (1999)
10.1063/1.339919 / J. Appl. Phys. (1988)
10.1063/1.345114 / J. Appl. Phys. (1990)
10.1063/1.346848 / J. Appl. Phys. (1990)
10.1007/s003390050721 / Appl. Phys. A: Mater. Sci. Process. (1998)
10.1103/PhysRevB.45.6581 / Phys. Rev. B (1992)
10.1063/1.343596 / J. Appl. Phys. (1989)
{'key': '2024020700434118800_r19', 'first-page': '863', 'volume': '10–12', 'year': '1986', 'journal-title': 'Mater. Sci. Forum'} / Mater. Sci. Forum (1986)
10.1016/0168-583X(92)95200-B / Nucl. Instrum. Methods Phys. Res. B (1992)
10.1002/pssb.2221050220 / Phys. Status Solidi B (1981)
10.1016/0022-4596(76)90044-X / J. Solid State Chem. (1976)
10.1063/1.332607 / J. Appl. Phys. (1983)
10.1103/PhysRev.108.222 / Phys. Rev. (1957)
10.1016/0022-4596(75)90211-X / J. Solid State Chem. (1975)
10.1002/pssa.2210660228 / Phys. Status Solidi A (1981)
10.1149/1.2134384 / J. Electrochem. Soc. (1975)
10.1002/(SICI)1097-461X(2000)77:5<895::AID-QUA10>3.0.CO;2-C / Int. J. Quantum Chem. (2000)
10.1103/PhysRevB.46.6671 / Phys. Rev. B (1992)
{'key': '2024020700434118800_r30', 'first-page': '11', 'volume': '54', 'year': '1996', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1996)
{'key': '2024020700434118800_r31'}
10.1103/PhysRevB.41.7892 / Phys. Rev. B (1990)
10.1103/PhysRevB.43.6796 / Phys. Rev. B (1991)
10.1107/S0567740869003876 / Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. (1969)
10.1103/PhysRevLett.67.2339 / Phys. Rev. Lett. (1991)
{'key': '2024020700434118800_r36', 'first-page': '10', 'volume': '45', 'year': '1992', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1992)
10.1103/PhysRevB.57.9642 / Phys. Rev. B (1998)
{'key': '2024020700434118800_r38'}
10.1063/1.367375 / J. Appl. Phys. (1998)
10.1103/PhysRevB.50.8067 / Phys. Rev. B (1994)
10.1063/1.123987 / Appl. Phys. Lett. (1999)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:26 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 9:54 p.m.)
Indexed	1 month, 1 week ago (July 19, 2025, 11:22 p.m.)
Issued	24 years, 1 month ago (July 15, 2001)
Published	24 years, 1 month ago (July 15, 2001)
Published Print	24 years, 1 month ago (July 15, 2001)

Funders 0

None

BibTeX

@article{Oba_2001, title={Energetics of native defects in ZnO}, volume={90}, ISSN={1089-7550}, url={http://dx.doi.org/10.1063/1.1380994}, DOI={10.1063/1.1380994}, number={2}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Oba, Fumiyasu and Nishitani, Shigeto R. and Isotani, Seiji and Adachi, Hirohiko and Tanaka, Isao}, year={2001}, month=jul, pages={824–828} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        20
      ]
    ],
    "date-time": "2025-07-20T03:22:10Z",
    "timestamp": 1752981730832
  },
  "reference-count": 42,
  "publisher": "AIP Publishing",
  "issue": "2",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2001,
        7,
        15
      ]
    ]
  },
  "abstract": "<jats:p>We have investigated the formation energies and electronic structure of native defects in ZnO by a first-principles plane-wave pseudopotential method. When p-type conditions are assumed, the formation energies of donor-type defects can be quite low. The effect of self-compensation by the donor-type defects should be significant in p-type doping. Under n-type conditions, the oxygen vacancy exhibits the lowest formation energy among the donor-type defects. The electronic structure, however, implies that only the zinc interstitial or the zinc antisite can explain the n-type conductivity of undoped ZnO.</jats:p>",
  "DOI": "10.1063/1.1380994",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T13:26:45Z",
    "timestamp": 1027690005000
  },
  "page": "824-828",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 359,
  "title": "Energetics of native defects in ZnO",
  "prefix": "10.1063",
  "volume": "90",
  "author": [
    {
      "given": "Fumiyasu",
      "family": "Oba",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto\u2009606-8501, Japan"
        }
      ]
    },
    {
      "given": "Shigeto R.",
      "family": "Nishitani",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto\u2009606-8501, Japan"
        }
      ]
    },
    {
      "given": "Seiji",
      "family": "Isotani",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto\u2009606-8501, Japan"
        }
      ]
    },
    {
      "given": "Hirohiko",
      "family": "Adachi",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto\u2009606-8501, Japan"
        }
      ]
    },
    {
      "given": "Isao",
      "family": "Tanaka",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Energy Science and Technology, Kyoto University, Sakyo, Kyoto\u2009606-8501, Japan"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020700434118800_r1",
      "doi-asserted-by": "crossref",
      "first-page": "485",
      "DOI": "10.1111/j.1151-2916.1999.tb01793.x",
      "volume": "82",
      "year": "1999",
      "journal-title": "J. Am. Ceram. Soc."
    },
    {
      "key": "2024020700434118800_r2",
      "doi-asserted-by": "crossref",
      "first-page": "736",
      "DOI": "10.1143/JJAP.10.736",
      "volume": "10",
      "year": "1971",
      "journal-title": "Jpn. J. Appl. Phys."
    },
    {
      "key": "2024020700434118800_r3",
      "doi-asserted-by": "crossref",
      "first-page": "1361",
      "DOI": "10.1143/JJAP.16.1361",
      "volume": "16",
      "year": "1977",
      "journal-title": "Jpn. J. Appl. Phys."
    },
    {
      "key": "2024020700434118800_r4",
      "doi-asserted-by": "crossref",
      "first-page": "L781",
      "DOI": "10.1143/JJAP.24.L781",
      "volume": "24",
      "year": "1985",
      "journal-title": "Jpn. J. Appl. Phys., Part 2"
    },
    {
      "key": "2024020700434118800_r5",
      "doi-asserted-by": "crossref",
      "first-page": "880",
      "DOI": "10.1063/1.351309",
      "volume": "71",
      "year": "1992",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2024020700434118800_r6",
      "doi-asserted-by": "crossref",
      "first-page": "L166",
      "DOI": "10.1143/JJAP.38.L166",
      "volume": "38",
      "year": "1999",
      "journal-title": "Jpn. J. Appl. Phys., Part 2"
    },
    {
      "key": "2024020700434118800_r7",
      "first-page": "L2505",
      "volume": "38",
      "year": "1999",
      "journal-title": "Jpn. J. Appl. Phys., Part 2"
    },
    {
      "key": "2024020700434118800_r8",
      "doi-asserted-by": "crossref",
      "first-page": "269",
      "DOI": "10.1007/BF01352351",
      "volume": "31",
      "year": "1978",
      "journal-title": "Z. Phys. B"
    },
    {
      "key": "2024020700434118800_r9",
      "doi-asserted-by": "crossref",
      "first-page": "195",
      "DOI": "10.1002/pssa.2211210123",
      "volume": "121",
      "year": "1990",
      "journal-title": "Phys. Status Solidi A"
    },
    {
      "key": "2024020700434118800_r10",
      "first-page": "367",
      "volume": "57",
      "year": "1992",
      "journal-title": "Zh. Prikl. Spektrosk."
    },
    {
      "key": "2024020700434118800_r11",
      "doi-asserted-by": "crossref",
      "first-page": "403",
      "DOI": "10.1063/1.116699",
      "volume": "68",
      "year": "1996",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "2024020700434118800_r12",
      "doi-asserted-by": "crossref",
      "first-page": "3644",
      "DOI": "10.1149/1.2221143",
      "volume": "140",
      "year": "1993",
      "journal-title": "J. Electrochem. Soc."
    },
    {
      "key": "2024020700434118800_r13",
      "doi-asserted-by": "crossref",
      "first-page": "L113",
      "DOI": "10.1143/JJAP.38.L113",
      "volume": "38",
      "year": "1999",
      "journal-title": "Jpn. J. Appl. Phys., Part 2"
    },
    {
      "key": "2024020700434118800_r14",
      "doi-asserted-by": "crossref",
      "first-page": "1781",
      "DOI": "10.1063/1.339919",
      "volume": "63",
      "year": "1988",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2024020700434118800_r14a",
      "doi-asserted-by": "crossref",
      "first-page": "6760",
      "DOI": "10.1063/1.345114",
      "volume": "67",
      "year": "1990",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2024020700434118800_r15",
      "doi-asserted-by": "crossref",
      "first-page": "6495",
      "DOI": "10.1063/1.346848",
      "volume": "68",
      "year": "1990",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2024020700434118800_r16",
      "doi-asserted-by": "crossref",
      "first-page": "599",
      "DOI": "10.1007/s003390050721",
      "volume": "66",
      "year": "1998",
      "journal-title": "Appl. Phys. A: Mater. Sci. Process."
    },
    {
      "key": "2024020700434118800_r17",
      "doi-asserted-by": "crossref",
      "first-page": "6581",
      "DOI": "10.1103/PhysRevB.45.6581",
      "volume": "45",
      "year": "1992",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020700434118800_r18",
      "doi-asserted-by": "crossref",
      "first-page": "6132",
      "DOI": "10.1063/1.343596",
      "volume": "66",
      "year": "1989",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2024020700434118800_r19",
      "first-page": "863",
      "volume": "10\u201312",
      "year": "1986",
      "journal-title": "Mater. Sci. Forum"
    },
    {
      "key": "2024020700434118800_r20",
      "doi-asserted-by": "crossref",
      "first-page": "223",
      "DOI": "10.1016/0168-583X(92)95200-B",
      "volume": "63",
      "year": "1992",
      "journal-title": "Nucl. Instrum. Methods Phys. Res. B"
    },
    {
      "key": "2024020700434118800_r21",
      "doi-asserted-by": "crossref",
      "first-page": "605",
      "DOI": "10.1002/pssb.2221050220",
      "volume": "105",
      "year": "1981",
      "journal-title": "Phys. Status Solidi B"
    },
    {
      "key": "2024020700434118800_r22",
      "doi-asserted-by": "crossref",
      "first-page": "293",
      "DOI": "10.1016/0022-4596(76)90044-X",
      "volume": "16",
      "year": "1976",
      "journal-title": "J. Solid State Chem."
    },
    {
      "key": "2024020700434118800_r23",
      "doi-asserted-by": "crossref",
      "first-page": "3825",
      "DOI": "10.1063/1.332607",
      "volume": "54",
      "year": "1983",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2024020700434118800_r24",
      "doi-asserted-by": "crossref",
      "first-page": "222",
      "DOI": "10.1103/PhysRev.108.222",
      "volume": "108",
      "year": "1957",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024020700434118800_r25",
      "doi-asserted-by": "crossref",
      "first-page": "261",
      "DOI": "10.1016/0022-4596(75)90211-X",
      "volume": "15",
      "year": "1975",
      "journal-title": "J. Solid State Chem."
    },
    {
      "key": "2024020700434118800_r26",
      "doi-asserted-by": "crossref",
      "first-page": "635",
      "DOI": "10.1002/pssa.2210660228",
      "volume": "66",
      "year": "1981",
      "journal-title": "Phys. Status Solidi A"
    },
    {
      "key": "2024020700434118800_r27",
      "doi-asserted-by": "crossref",
      "first-page": "992",
      "DOI": "10.1149/1.2134384",
      "volume": "122",
      "year": "1975",
      "journal-title": "J. Electrochem. Soc."
    },
    {
      "key": "2024020700434118800_r28",
      "doi-asserted-by": "crossref",
      "first-page": "895",
      "DOI": "10.1002/(SICI)1097-461X(2000)77:5<895::AID-QUA10>3.0.CO;2-C",
      "volume": "77",
      "year": "2000",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "2024020700434118800_r29",
      "doi-asserted-by": "crossref",
      "first-page": "6671",
      "DOI": "10.1103/PhysRevB.46.6671",
      "volume": "46",
      "year": "1992",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020700434118800_r30",
      "first-page": "11",
      "volume": "54",
      "year": "1996",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020700434118800_r31"
    },
    {
      "key": "2024020700434118800_r32",
      "doi-asserted-by": "crossref",
      "first-page": "7892",
      "DOI": "10.1103/PhysRevB.41.7892",
      "volume": "41",
      "year": "1990",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020700434118800_r33",
      "doi-asserted-by": "crossref",
      "first-page": "6796",
      "DOI": "10.1103/PhysRevB.43.6796",
      "volume": "43",
      "year": "1991",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020700434118800_r34",
      "doi-asserted-by": "crossref",
      "first-page": "1233",
      "DOI": "10.1107/S0567740869003876",
      "volume": "25",
      "year": "1969",
      "journal-title": "Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem."
    },
    {
      "key": "2024020700434118800_r35",
      "doi-asserted-by": "crossref",
      "first-page": "2339",
      "DOI": "10.1103/PhysRevLett.67.2339",
      "volume": "67",
      "year": "1991",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024020700434118800_r36",
      "first-page": "10",
      "volume": "45",
      "year": "1992",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020700434118800_r37",
      "doi-asserted-by": "crossref",
      "first-page": "9642",
      "DOI": "10.1103/PhysRevB.57.9642",
      "volume": "57",
      "year": "1998",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020700434118800_r38"
    },
    {
      "key": "2024020700434118800_r39",
      "doi-asserted-by": "crossref",
      "first-page": "5447",
      "DOI": "10.1063/1.367375",
      "volume": "83",
      "year": "1998",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2024020700434118800_r40",
      "doi-asserted-by": "crossref",
      "first-page": "8067",
      "DOI": "10.1103/PhysRevB.50.8067",
      "volume": "50",
      "year": "1994",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020700434118800_r41",
      "doi-asserted-by": "crossref",
      "first-page": "2984",
      "DOI": "10.1063/1.123987",
      "volume": "74",
      "year": "1999",
      "journal-title": "Appl. Phys. Lett."
    }
  ],
  "updated-by": [
    {
      "updated": {
        "date-parts": [
          [
            2001,
            10,
            1
          ]
        ],
        "date-time": "2001-10-01T00:00:00Z",
        "timestamp": 1001894400000
      },
      "DOI": "10.1063/1.1404994",
      "type": "correction",
      "source": "publisher",
      "label": "Correction"
    }
  ],
  "container-title": "Journal of Applied Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jap/article-pdf/90/2/824/19264477/824_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jap/article-pdf/90/2/824/19264477/824_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        7
      ]
    ],
    "date-time": "2024-02-07T02:54:21Z",
    "timestamp": 1707274461000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jap/article/90/2/824/482638/Energetics-of-native-defects-in-ZnO"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2001,
        7,
        15
      ]
    ]
  },
  "references-count": 42,
  "journal-issue": {
    "issue": "2",
    "published-print": {
      "date-parts": [
        [
          2001,
          7,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1380994",
  "relation": {},
  "ISSN": [
    "0021-8979",
    "1089-7550"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2001,
        7,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2001,
        7,
        15
      ]
    ]
  }
}