Thiophene-Tetrathia-Annulene monolayer (TTA-2D): A new 2D semiconductor material with indirect bandgap

Autor(es)

Tromer, Raphael M. ^{[1, 2]} ; Machado, Leonardo D. ^[3] ; Woellner, Cristiano F. ^[4] ; 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, Campinas - Brazil

^[3] Univ Fed Rio Grande do Norte, Dept Fis Teor & Expt, BR-59072970 Natal, RN - Brazil

^[4] Univ Fed Parana, Phys Dept, UFPR, BR-81531980 Curitiba, Parana - Brazil

• Tipo de documento: Artigo Científico
• Fonte: PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES; v. 129, MAY 2021.
• Citações Web of Science: 2

Resumo

We propose a new 2D semiconductor material (TTA-2D) based on the molecular structure of ThiopheneTetrathia-Annulene (TTA). The TTA-2D structural, electronic, and optical properties were investigated ab initio methods. Our results show that TTA-2D is a small indirect bandgap semiconductor (0.6 semiconductor-metal transition can be induced by applying a uniaxial strain. Our results also show that is thermally stable up to T = 1000 K. TTA-2D absorbs in a large spectral range, from infrared to ultraviolet regions. Values of refractive index and reflectivity show that TTA-2D reflects only 10% of the incident light visible region. These results suggest that TTA-2D is a promising material for solar cell 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