用第一性原理计算系统地寻找ZrO2和HfO2中的稳定掺杂剂

2022 International Symposium on Semiconductor Manufacturing (ISSM) Pub Date : 2022-12-12 DOI:10.1109/ISSM55802.2022.10027044

Y. Harashima, Hiroaki Koga, Z. Ni, Takehiro Yonehara, Michio Katouda, A. Notake, H. Matsui, T. Moriya, M. K. Si, R. Hasunuma, A. Uedono, Y. Shigeta

{"title":"用第一性原理计算系统地寻找ZrO2和HfO2中的稳定掺杂剂","authors":"Y. Harashima, Hiroaki Koga, Z. Ni, Takehiro Yonehara, Michio Katouda, A. Notake, H. Matsui, T. Moriya, M. K. Si, R. Hasunuma, A. Uedono, Y. Shigeta","doi":"10.1109/ISSM55802.2022.10027044","DOIUrl":null,"url":null,"abstract":"In this study, we performed systematic search for dopants to stabilize the tetragonal structure of HfO2 and ZrO2 by using first-principles calculations. Whole impurity configurations within the supercell, more than 12,000 systems, are examined and the most stable configurations are assumed to be realized. We reveal the contributions of the dopants to the structural stability of tetragonal phase, and that Si or Ge significantly stabilize the tetragonal phase.","PeriodicalId":130513,"journal":{"name":"2022 International Symposium on Semiconductor Manufacturing (ISSM)","volume":"6 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2022-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Systematic Search for Stabilizing Dopants in ZrO2 and HfO2 Using First-Principles Calculations\",\"authors\":\"Y. Harashima, Hiroaki Koga, Z. Ni, Takehiro Yonehara, Michio Katouda, A. Notake, H. Matsui, T. Moriya, M. K. Si, R. Hasunuma, A. Uedono, Y. Shigeta\",\"doi\":\"10.1109/ISSM55802.2022.10027044\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In this study, we performed systematic search for dopants to stabilize the tetragonal structure of HfO2 and ZrO2 by using first-principles calculations. Whole impurity configurations within the supercell, more than 12,000 systems, are examined and the most stable configurations are assumed to be realized. We reveal the contributions of the dopants to the structural stability of tetragonal phase, and that Si or Ge significantly stabilize the tetragonal phase.\",\"PeriodicalId\":130513,\"journal\":{\"name\":\"2022 International Symposium on Semiconductor Manufacturing (ISSM)\",\"volume\":\"6 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-12-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"2022 International Symposium on Semiconductor Manufacturing (ISSM)\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1109/ISSM55802.2022.10027044\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"2022 International Symposium on Semiconductor Manufacturing (ISSM)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/ISSM55802.2022.10027044","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}

引用次数: 1

摘要

在本研究中，我们通过第一性原理计算系统地寻找了稳定HfO2和ZrO2的四方结构的掺杂剂。研究了超级单体内超过12000个系统的整个杂质构型，并假设实现了最稳定的构型。我们揭示了掺杂剂对四方相结构稳定性的贡献，Si或Ge显著地稳定了四方相。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

Systematic Search for Stabilizing Dopants in ZrO2 and HfO2 Using First-Principles Calculations

In this study, we performed systematic search for dopants to stabilize the tetragonal structure of HfO2 and ZrO2 by using first-principles calculations. Whole impurity configurations within the supercell, more than 12,000 systems, are examined and the most stable configurations are assumed to be realized. We reveal the contributions of the dopants to the structural stability of tetragonal phase, and that Si or Ge significantly stabilize the tetragonal phase.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

2022 International Symposium on Semiconductor Manufacturing (ISSM)

自引率

0.00%

发文量