On the structural stability and optical properties of germanium-based schwarzites: a density functional theory investigation

Autor(es)

Tromer, Raphael M. ^[1] ; Felix, Levi C. ^{[1, 2]} ; Woellner, Cristiano F. ^[3] ; Galvao, Douglas S. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Estadual Campinas, Appl Phys Dept, BR-13083970 Campinas, SP - Brazil

^[2] Univ Estadual Campinas, Ctr Computat Engn & Sci, BR-13083970 Campinas, SP - Brazil

^[3] Univ Fed Parana, Phys Dept, UFPR, BR-81531980 Curitiba, Parana - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. 22, n. 28, p. 16286-16293, JUL 28 2020.
• Citações Web of Science: 0

Resumo

Since graphene was synthesized the interest in building new 2D and 3D structures based on carbon allotropes has been growing every day. One of these 3D structures is know as carbon schwarzites. Schwarzites consist of carbon nanostructures possessing the shape of Triply-Periodic Minimal Surfaces (TPMS), which is characterized by a negative Gaussian curvature introduced by the presence of carbon rings with more than six atoms. Some examples of schwarzite families include: primitive (P), gyroid (G) and diamond (D). Previous studies considering different element species of schwarzites have investigated the mechanical, electrical and thermal properties. In this work, we investigated the stability of germanium (Ge) schwarzites using density functional theory with the GGA exchange-correlation functional. We chose one structure of each family (P8bal), (G688) and (D688). It was observed that regions usually flat in carbon schwarzites acquire buckled configurations as previously observed on silicene and germanene monolayers. The investigated structures presented a semiconducting bandgap ranging from 0.13 to 0.27 eV. We also performed calculations of optical properties within the linear regime, where it was shown that Ge schwarzite structures absorb light from infrared to ultra-violet frequencies. Therefore, our results open new perspectives of materials that can be used in optoelectronics device applications. (AU)

• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs