Siavash Karbasizadeh, Sai Mu, Mark E. Turiansky, Chris G. Van de Walle
{"title":"Transition metal impurities as shallow donors in β−Ga2O3","authors":"Siavash Karbasizadeh, Sai Mu, Mark E. Turiansky, Chris G. Van de Walle","doi":"10.1002/pssr.202300500","DOIUrl":null,"url":null,"abstract":"We present an in-depth investigation of transition-metal impurities (Hf, Zr, Nb and W) as shallow donors in monoclinic <mjx-container aria-label=\"Ga Subscript 2 Baseline upper O Subscript 3\" ctxtmenu_counter=\"0\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\"><mjx-semantics><mjx-mrow data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"2,5\" data-semantic-content=\"6\" data-semantic- data-semantic-role=\"implicit\" data-semantic-speech=\"Ga Subscript 2 Baseline upper O Subscript 3\" data-semantic-type=\"infixop\"><mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-parent=\"7\" data-semantic-role=\"unknown\" data-semantic-type=\"subscript\"><mjx-mrow><mjx-mtext data-semantic-annotation=\"clearspeak:unit\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"text\"><mjx-c></mjx-c><mjx-c></mjx-c></mjx-mtext></mjx-mrow><mjx-script style=\"vertical-align: -0.15em;\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msub><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,\" data-semantic-parent=\"7\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"><mjx-c></mjx-c></mjx-mo><mjx-msub data-semantic-children=\"3,4\" data-semantic- data-semantic-parent=\"7\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"><mjx-mtext data-semantic-annotation=\"clearspeak:unit\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"text\"><mjx-c></mjx-c></mjx-mtext><mjx-script style=\"vertical-align: -0.15em;\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"5\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msub></mjx-mrow></mjx-semantics></mjx-math><mjx-assistive-mml aria-hidden=\"true\" display=\"inline\" unselectable=\"on\"><math altimg=\"/cms/asset/0bbbae3d-2811-41d9-ba92-6a9c183fc4bd/pssr202300500-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"><semantics><mrow data-semantic-=\"\" data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"2,5\" data-semantic-content=\"6\" data-semantic-role=\"implicit\" data-semantic-speech=\"Ga Subscript 2 Baseline upper O Subscript 3\" data-semantic-type=\"infixop\"><msub data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-parent=\"7\" data-semantic-role=\"unknown\" data-semantic-type=\"subscript\"><mrow><mtext data-semantic-=\"\" data-semantic-annotation=\"clearspeak:unit\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"text\">Ga</mtext></mrow><mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\">2</mn></msub><mo data-semantic-=\"\" data-semantic-added=\"true\" data-semantic-operator=\"infixop,\" data-semantic-parent=\"7\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\"></mo><msub data-semantic-=\"\" data-semantic-children=\"3,4\" data-semantic-parent=\"7\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"><mtext data-semantic-=\"\" data-semantic-annotation=\"clearspeak:unit\" data-semantic-font=\"normal\" data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"text\">O</mtext><mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"5\" data-semantic-role=\"integer\" data-semantic-type=\"number\">3</mn></msub></mrow>$\\left(\\text{Ga}\\right)_{2} \\left(\\text{O}\\right)_{3}$</annotation></semantics></math></mjx-assistive-mml></mjx-container> using first-principles calculations within the framework of density-functional theory (DFT). A combination of semilocal and hybrid functionals is used to predict their binding energies and hyperfine parameters. The generalized gradient approximation (GGA) allows performing calculations for supercells of up to 2500 atoms, enabling an extrapolation to the dilute limit. The shortcoming of GGA in correctly describing the electron localization is then overcome by the use of the hybrid functional. Results are presented and discussed in light of the application of these transition-metal elements as shallow donors in <mjx-container aria-label=\"Ga Subscript 2 Baseline upper O Subscript 3\" ctxtmenu_counter=\"1\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\"><mjx-semantics><mjx-mrow data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"2,5\" data-semantic-content=\"6\" data-semantic- data-semantic-role=\"implicit\" data-semantic-speech=\"Ga Subscript 2 Baseline upper O Subscript 3\" data-semantic-type=\"infixop\"><mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-parent=\"7\" data-semantic-role=\"unknown\" data-semantic-type=\"subscript\"><mjx-mrow><mjx-mtext data-semantic-annotation=\"clearspeak:unit\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"text\"><mjx-c></mjx-c><mjx-c></mjx-c></mjx-mtext></mjx-mrow><mjx-script style=\"vertical-align: -0.15em;\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msub><mjx-mo data-semantic-added=\"true\" data-semantic- data-semantic-operator=\"infixop,\" data-semantic-parent=\"7\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\" style=\"margin-left: 0.056em; margin-right: 0.056em;\"><mjx-c></mjx-c></mjx-mo><mjx-msub data-semantic-children=\"3,4\" data-semantic- data-semantic-parent=\"7\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"><mjx-mtext data-semantic-annotation=\"clearspeak:unit\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"text\"><mjx-c></mjx-c></mjx-mtext><mjx-script style=\"vertical-align: -0.15em;\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"5\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msub></mjx-mrow></mjx-semantics></mjx-math><mjx-assistive-mml aria-hidden=\"true\" display=\"inline\" unselectable=\"on\"><math altimg=\"/cms/asset/294e5a5c-01af-4b7f-a6b5-9e6e235cfe5c/pssr202300500-math-0002.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"><semantics><mrow data-semantic-=\"\" data-semantic-annotation=\"clearspeak:unit\" data-semantic-children=\"2,5\" data-semantic-content=\"6\" data-semantic-role=\"implicit\" data-semantic-speech=\"Ga Subscript 2 Baseline upper O Subscript 3\" data-semantic-type=\"infixop\"><msub data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-parent=\"7\" data-semantic-role=\"unknown\" data-semantic-type=\"subscript\"><mrow><mtext data-semantic-=\"\" data-semantic-annotation=\"clearspeak:unit\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"unknown\" data-semantic-type=\"text\">Ga</mtext></mrow><mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\">2</mn></msub><mo data-semantic-=\"\" data-semantic-added=\"true\" data-semantic-operator=\"infixop,\" data-semantic-parent=\"7\" data-semantic-role=\"multiplication\" data-semantic-type=\"operator\"></mo><msub data-semantic-=\"\" data-semantic-children=\"3,4\" data-semantic-parent=\"7\" data-semantic-role=\"latinletter\" data-semantic-type=\"subscript\"><mtext data-semantic-=\"\" data-semantic-annotation=\"clearspeak:unit\" data-semantic-font=\"normal\" data-semantic-parent=\"5\" data-semantic-role=\"latinletter\" data-semantic-type=\"text\">O</mtext><mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"5\" data-semantic-role=\"integer\" data-semantic-type=\"number\">3</mn></msub></mrow>$\\left(\\text{Ga}\\right)_{2} \\left(\\text{O}\\right)_{3}$</annotation></semantics></math></mjx-assistive-mml></mjx-container> and their identification in experiment. The methodology applied here can be used in calculations for shallow donors in other systems.","PeriodicalId":54619,"journal":{"name":"Physica Status Solidi-Rapid Research Letters","volume":null,"pages":null},"PeriodicalIF":2.5000,"publicationDate":"2024-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica Status Solidi-Rapid Research Letters","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1002/pssr.202300500","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
We present an in-depth investigation of transition-metal impurities (Hf, Zr, Nb and W) as shallow donors in monoclinic using first-principles calculations within the framework of density-functional theory (DFT). A combination of semilocal and hybrid functionals is used to predict their binding energies and hyperfine parameters. The generalized gradient approximation (GGA) allows performing calculations for supercells of up to 2500 atoms, enabling an extrapolation to the dilute limit. The shortcoming of GGA in correctly describing the electron localization is then overcome by the use of the hybrid functional. Results are presented and discussed in light of the application of these transition-metal elements as shallow donors in and their identification in experiment. The methodology applied here can be used in calculations for shallow donors in other systems.
期刊介绍:
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