Thiophene-Tetrathia-Annulene monolayer (TTA-2D): A new 2D semiconductor material with indirect bandgap
Abstract
We propose a new 2D semiconductor material (TTA-2D) based on the molecular structure of Thiophene-Tetrathia-Annulene (TTA). The TTA-2D structural, electronic, and optical properties were investigated using ab initio methods. Our results show that TTA-2D is a small indirect bandgap semiconductor (0.6 eV). A semiconductor-metal transition can be induced by applying a uniaxial strain. Our results also show that TTA-2D 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 in the visible region. These results suggest that TTA-2D is a promising material for solar cell applications.
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