Download file (1.32MB)
Download as zip (1.27MB)

コレクション

引用

説明:

To ameliorate the potential of a promising solar cell material BaSi2, the effects of substituting Ba with Ca atoms on the crystal structure and band gap Eg of BaSi2, were investigated both experimentally and computationally. The solid-solution limit of the Ca atoms in BaSi2 was approximately 2.3 at.%. Single-crystal X-ray diffraction analysis of Ba1−xCaxSi2 (0.025 ≤ x ≤ 0.072) revealed that the unit cell volume decreases with Ca content x, and the Ba atoms at the A1 crystallographic site are preferentially substituted by Ca atoms. Diffuse reflectance measurements indicated that Eg decreases with x (1.24 eV at x = 0 and 1.17 eV at x = 0.07). The density functional theory calculations demonstrate that the experimentally observed decrease in Eg by Ca substitution can be explained qualitatively by the combination of the substitution of Ca atoms in the unit cell volume of BaSi2 and the volume reduction.

権利情報:

• Creative Commons BY-NC-ND Attribution-NonCommercial-NoDerivs 4.0 International
  

キーワード: silicide, semiconductor, crystal structure, optical properties, electronic structure

刊行年月日: 2024-01-06

出版者: Elsevier BV

掲載誌:

• Journal of Solid State Chemistry (ISSN: 00224596) vol. 331 124549

研究助成金:

• Japan Society for the Promotion of Science JP19H05819
• Japan Society for the Promotion of Science JP22H00268

原稿種別: 著者最終稿 (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.4601

公開URL: https://doi.org/10.1016/j.jssc.2024.124549

関連資料:

その他の識別子:

連絡先:

更新時刻: 2026-01-06 08:30:34 +0900

MDRでの公開時刻: 2026-01-06 08:19:10 +0900