首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds
【24h】

ZnO/ZnS (hetero)structures: ab initio investigations of polytypic behavior of mixed ZnO and ZnS compounds

机译:ZnO / ZnS(异质)结构:混合ZnO和ZnS化合物的多液态行为的AB Initio调查

获取原文
获取原文并翻译 | 示例
           

摘要

The range of feasible ZnO/ZnS polytypes has been explored, predicting alternative structural arrangements compared with previously suggested or observed structural forms of ZnO/ZnS compounds, including bulk crystal structures, various nanostructures, heterostructures and heterojunctions. All calculations were performed ab initio using density functional theory-local density approximation and hybrid Heyd-Scuseria-Ernzerhof functionals. Specifically, pure ZnO and ZnS compounds and mixed ZnO_(1-x)S_x compounds (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66 and 0.75) are investigated and a multitude of possible stable polytypes for ZnO/ZnS compounds creating new possibilities for synthesis of new materials with improved physical and chemical properties are identified.
机译:已经探索了可行的ZnO / ZnS多型的范围,预测替代结构布置与先前建议或观察到的ZnO / ZnS化合物的结构形式,包括块状晶体结构,各种纳米结构,异质结构和异质结。 使用密度泛函理论 - 局部密度近似和混合Heyd-Scuseria-Ernzerhof功能进行AB Initio进行AB Initio。 具体地,研究纯ZnO和ZnS化合物和混合ZnO_(1-X)S_x化合物(x = 0.20,0.25,0.33,0.50,0.60,0.66和0.75),并为ZnO / ZnS化合物的多种可能的稳定聚晶体产生新的 鉴定了改善物理和化学性质的新材料的合成的可能性。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号