期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 139, 期 44, 页码 15668-15680出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.7b06279
关键词
-
资金
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) through the Element Strategy Initiative to Form Core Research Center
- ACCEL program - Japan Science and Technology Agency
- Japan Society for the Promotion of Science (JSPS) [17K14548, 17H06153]
- JSPS [25106007, 17H01318]
- Support for Tokyotech Advanced Research (STAR)
- Grants-in-Aid for Scientific Research [25106007, 17H01318, 17K14548] Funding Source: KAKEN
Inspired by the successful synthesis of alkaline-earth-metals-based electrides [Ca24Al28O64](4+) (e(-))(4) (C12A7:e(-)) and [Ca2N](+):e(-) and high-throughput database screening results, we explore the potential for new electrides to emerge in the Sr-P system through a research approach combining ab initio evolutionary structure searches and experimental validation. Through employing an extensive evolutionary structure search and first principles calculations, we first predict the new structures of a series of strontium phosphides: Sr5P3, Sr8P5, Sr3P2 and Sr4P3. Of these structures, we identify Sr5P3 and Sr8P5 as being potential electrides with quasi-one-dimensional (1D) and zero-dimensional (0D) character, respectively. Following these theoretical results, we present the successful synthesis of the new compound Sr5P3 and the experimental confirmation of its structure. Although, density functional calculations with the generalized gradient approximation predict Sr5P3 to be a metal, electrical conductivity measurement reveal semiconducting properties characterized by a distinct band gap, which indicates that the newly synthesized Sr5P3 is an ideal one-dimensional electride with the half-filled band by unpaired electrons. In addition to presenting the novel electride Sr5P3, we discuss the implications of its semiconducting nature for 1D electrides in general and propose a mechanism for the formation of electrides with an orbital level diagram based on first-principles calculations.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据