Martin Dierner, Michael Landes, Johannes Will, Andreas Ziegler, Sabine Hübner, Thomas Przybilla, Tobias Zech, Tobias Unruh, Bernd Meyer, Erdmann Spiecker
{"title":"Influence of Substrate Polarity on Thermal Stability, Grain Growth and Atomic Interface Structure of Au Thin Films on ZnO Surfaces","authors":"Martin Dierner, Michael Landes, Johannes Will, Andreas Ziegler, Sabine Hübner, Thomas Przybilla, Tobias Zech, Tobias Unruh, Bernd Meyer, Erdmann Spiecker","doi":"10.1016/j.actamat.2024.120531","DOIUrl":null,"url":null,"abstract":"The influence of the polarity of ceramic substrates on the structural evolution of thin metal films during annealing at elevated temperatures is investigated, including the competing processes of solid state dewetting (SSD) and grain growth, as well as the atomic structure of the epitaxial interface. For this purpose, Au thin films on polar O-ZnO<span><span style=\"\"></span><span data-mathml='<math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow is=\"true\"><mo is=\"true\">(</mo><mrow is=\"true\"><mn is=\"true\">000</mn><mover accent=\"true\" is=\"true\"><mn is=\"true\">1</mn><mo is=\"true\">&#xAF;</mo></mover></mrow><mo is=\"true\">)</mo></mrow></math>' role=\"presentation\" style=\"font-size: 90%; display: inline-block; position: relative;\" tabindex=\"0\"><svg aria-hidden=\"true\" focusable=\"false\" height=\"2.779ex\" role=\"img\" style=\"vertical-align: -0.812ex;\" viewbox=\"0 -846.5 2851 1196.3\" width=\"6.622ex\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><g fill=\"currentColor\" stroke=\"currentColor\" stroke-width=\"0\" transform=\"matrix(1 0 0 -1 0 0)\"><g is=\"true\"><use is=\"true\" xlink:href=\"#MJMAIN-28\"></use><g is=\"true\" transform=\"translate(389,0)\"><g is=\"true\"><use xlink:href=\"#MJMAIN-30\"></use><use x=\"500\" xlink:href=\"#MJMAIN-30\" y=\"0\"></use><use x=\"1001\" xlink:href=\"#MJMAIN-30\" y=\"0\"></use></g><g is=\"true\" transform=\"translate(1501,0)\"><g is=\"true\" transform=\"translate(35,0)\"><use xlink:href=\"#MJMAIN-31\"></use></g><g is=\"true\" transform=\"translate(0,198)\"><use x=\"-70\" xlink:href=\"#MJMAIN-AF\" y=\"0\"></use><use x=\"70\" xlink:href=\"#MJMAIN-AF\" y=\"0\"></use></g></g></g><use is=\"true\" x=\"2461\" xlink:href=\"#MJMAIN-29\" y=\"0\"></use></g></g></svg><span role=\"presentation\"><math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow is=\"true\"><mo is=\"true\">(</mo><mrow is=\"true\"><mn is=\"true\">000</mn><mover accent=\"true\" is=\"true\"><mn is=\"true\">1</mn><mo is=\"true\">¯</mo></mover></mrow><mo is=\"true\">)</mo></mrow></math></span></span><script type=\"math/mml\"><math><mrow is=\"true\"><mo is=\"true\">(</mo><mrow is=\"true\"><mn is=\"true\">000</mn><mover accent=\"true\" is=\"true\"><mn is=\"true\">1</mn><mo is=\"true\">¯</mo></mover></mrow><mo is=\"true\">)</mo></mrow></math></script></span> and Zn-ZnO<span><span style=\"\"></span><span data-mathml='<math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow is=\"true\"><mo is=\"true\">(</mo><mn is=\"true\">0001</mn><mo is=\"true\">)</mo></mrow></math>' role=\"presentation\" style=\"font-size: 90%; display: inline-block; position: relative;\" tabindex=\"0\"><svg aria-hidden=\"true\" focusable=\"false\" height=\"2.779ex\" role=\"img\" style=\"vertical-align: -0.812ex;\" viewbox=\"0 -846.5 2781 1196.3\" width=\"6.459ex\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><g fill=\"currentColor\" stroke=\"currentColor\" stroke-width=\"0\" transform=\"matrix(1 0 0 -1 0 0)\"><g is=\"true\"><g is=\"true\"><use xlink:href=\"#MJMAIN-28\"></use></g><g is=\"true\" transform=\"translate(389,0)\"><use xlink:href=\"#MJMAIN-30\"></use><use x=\"500\" xlink:href=\"#MJMAIN-30\" y=\"0\"></use><use x=\"1001\" xlink:href=\"#MJMAIN-30\" y=\"0\"></use><use x=\"1501\" xlink:href=\"#MJMAIN-31\" y=\"0\"></use></g><g is=\"true\" transform=\"translate(2391,0)\"><use xlink:href=\"#MJMAIN-29\"></use></g></g></g></svg><span role=\"presentation\"><math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow is=\"true\"><mo is=\"true\">(</mo><mn is=\"true\">0001</mn><mo is=\"true\">)</mo></mrow></math></span></span><script type=\"math/mml\"><math><mrow is=\"true\"><mo is=\"true\">(</mo><mn is=\"true\">0001</mn><mo is=\"true\">)</mo></mrow></math></script></span> surfaces are annealed at elevated temperatures and times. Whereas SSD dominates on the O-terminated surface, pronounced grain growth is observed on the Zn-terminated surface. The texture analysis revealed that up to 600°C, both samples exhibit a fiber texture with slightly dominating Au(111)[110] || ZnO(0001)[<span><span style=\"\"></span><span data-mathml='<math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow is=\"true\"><mn is=\"true\">11</mn><mover accent=\"true\" is=\"true\"><mn is=\"true\">2</mn><mo is=\"true\">&#xAF;</mo></mover><mn is=\"true\">0</mn></mrow></math>' role=\"presentation\" style=\"font-size: 90%; display: inline-block; position: relative;\" tabindex=\"0\"><svg aria-hidden=\"true\" focusable=\"false\" height=\"2.202ex\" role=\"img\" style=\"vertical-align: -0.235ex;\" viewbox=\"0 -846.5 2072 947.9\" width=\"4.812ex\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><g fill=\"currentColor\" stroke=\"currentColor\" stroke-width=\"0\" transform=\"matrix(1 0 0 -1 0 0)\"><g is=\"true\"><g is=\"true\"><use xlink:href=\"#MJMAIN-31\"></use><use x=\"500\" xlink:href=\"#MJMAIN-31\" y=\"0\"></use></g><g is=\"true\" transform=\"translate(1001,0)\"><g is=\"true\" transform=\"translate(35,0)\"><use xlink:href=\"#MJMAIN-32\"></use></g><g is=\"true\" transform=\"translate(0,198)\"><use x=\"-70\" xlink:href=\"#MJMAIN-AF\" y=\"0\"></use><use x=\"70\" xlink:href=\"#MJMAIN-AF\" y=\"0\"></use></g></g><g is=\"true\" transform=\"translate(1571,0)\"><use xlink:href=\"#MJMAIN-30\"></use></g></g></g></svg><span role=\"presentation\"><math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow is=\"true\"><mn is=\"true\">11</mn><mover accent=\"true\" is=\"true\"><mn is=\"true\">2</mn><mo is=\"true\">¯</mo></mover><mn is=\"true\">0</mn></mrow></math></span></span><script type=\"math/mml\"><math><mrow is=\"true\"><mn is=\"true\">11</mn><mover accent=\"true\" is=\"true\"><mn is=\"true\">2</mn><mo is=\"true\">¯</mo></mover><mn is=\"true\">0</mn></mrow></math></script></span>] orientation relation (OR 2). At 800°C, Au on Zn-ZnO exhibits a transformation to a mazed bicrystal structure with Au(111)[110] || ZnO(0001)[<span><span style=\"\"></span><span data-mathml='<math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow is=\"true\"><mn is=\"true\">10</mn><mover accent=\"true\" is=\"true\"><mn is=\"true\">1</mn><mo is=\"true\">&#xAF;</mo></mover><mn is=\"true\">0</mn></mrow></math>' role=\"presentation\" style=\"font-size: 90%; display: inline-block; position: relative;\" tabindex=\"0\"><svg aria-hidden=\"true\" focusable=\"false\" height=\"2.202ex\" role=\"img\" style=\"vertical-align: -0.235ex;\" viewbox=\"0 -846.5 2072 947.9\" width=\"4.812ex\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><g fill=\"currentColor\" stroke=\"currentColor\" stroke-width=\"0\" transform=\"matrix(1 0 0 -1 0 0)\"><g is=\"true\"><g is=\"true\"><use xlink:href=\"#MJMAIN-31\"></use><use x=\"500\" xlink:href=\"#MJMAIN-30\" y=\"0\"></use></g><g is=\"true\" transform=\"translate(1001,0)\"><g is=\"true\" transform=\"translate(35,0)\"><use xlink:href=\"#MJMAIN-31\"></use></g><g is=\"true\" transform=\"translate(0,198)\"><use x=\"-70\" xlink:href=\"#MJMAIN-AF\" y=\"0\"></use><use x=\"70\" xlink:href=\"#MJMAIN-AF\" y=\"0\"></use></g></g><g is=\"true\" transform=\"translate(1571,0)\"><use xlink:href=\"#MJMAIN-30\"></use></g></g></g></svg><span role=\"presentation\"><math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow is=\"true\"><mn is=\"true\">10</mn><mover accent=\"true\" is=\"true\"><mn is=\"true\">1</mn><mo is=\"true\">¯</mo></mover><mn is=\"true\">0</mn></mrow></math></span></span><script type=\"math/mml\"><math><mrow is=\"true\"><mn is=\"true\">10</mn><mover accent=\"true\" is=\"true\"><mn is=\"true\">1</mn><mo is=\"true\">¯</mo></mover><mn is=\"true\">0</mn></mrow></math></script></span>] orientation relation (OR 1). Comparison of various interface structures in density-functional theory (DFT) indicates that atomically sharp interfaces between the Au(111) films and the ideal bulk-truncated polar ZnO surfaces are energetically favored for both substrate polarities in excellent agreement with atomically resolved electron microscopy. Due to the larger period of the coincidence site lattice in OR 2, the corresponding interface can be described as semi-coherent with clearly separated misfit dislocations. In contrast, the much smaller period of the (approximate) coincidence site lattice in OR 1 leads to a largely incoherent interface with local reconstructions. However, in the experimental situation, even a small rotational deviation from the perfect OR 1 can introduce an interfacial screw dislocation network superimposed on the incoherent interface structure, effectively making the interface semi-coherent.","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":null,"pages":null},"PeriodicalIF":8.3000,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Materialia","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1016/j.actamat.2024.120531","RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The influence of the polarity of ceramic substrates on the structural evolution of thin metal films during annealing at elevated temperatures is investigated, including the competing processes of solid state dewetting (SSD) and grain growth, as well as the atomic structure of the epitaxial interface. For this purpose, Au thin films on polar O-ZnO and Zn-ZnO surfaces are annealed at elevated temperatures and times. Whereas SSD dominates on the O-terminated surface, pronounced grain growth is observed on the Zn-terminated surface. The texture analysis revealed that up to 600°C, both samples exhibit a fiber texture with slightly dominating Au(111)[110] || ZnO(0001)[] orientation relation (OR 2). At 800°C, Au on Zn-ZnO exhibits a transformation to a mazed bicrystal structure with Au(111)[110] || ZnO(0001)[] orientation relation (OR 1). Comparison of various interface structures in density-functional theory (DFT) indicates that atomically sharp interfaces between the Au(111) films and the ideal bulk-truncated polar ZnO surfaces are energetically favored for both substrate polarities in excellent agreement with atomically resolved electron microscopy. Due to the larger period of the coincidence site lattice in OR 2, the corresponding interface can be described as semi-coherent with clearly separated misfit dislocations. In contrast, the much smaller period of the (approximate) coincidence site lattice in OR 1 leads to a largely incoherent interface with local reconstructions. However, in the experimental situation, even a small rotational deviation from the perfect OR 1 can introduce an interfacial screw dislocation network superimposed on the incoherent interface structure, effectively making the interface semi-coherent.
期刊介绍:
Acta Materialia serves as a platform for publishing full-length, original papers and commissioned overviews that contribute to a profound understanding of the correlation between the processing, structure, and properties of inorganic materials. The journal seeks papers with high impact potential or those that significantly propel the field forward. The scope includes the atomic and molecular arrangements, chemical and electronic structures, and microstructure of materials, focusing on their mechanical or functional behavior across all length scales, including nanostructures.