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

Collection

Citation

Description:

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.

Rights:

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

Keyword: silicide, semiconductor, crystal structure, optical properties, electronic structure

Date published: 2024-01-06

Publisher: Elsevier BV

Journal:

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

Funding:

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

Manuscript type: Author's version (Accepted manuscript)

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

First published URL: https://doi.org/10.1016/j.jssc.2024.124549

Related item:

Other identifier(s):

Contact agent:

Updated at: 2026-01-06 08:30:34 +0900

Published on MDR: 2026-01-06 08:19:10 +0900