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.

我们基于噻吩-四硫-环戊烯（TTA）的分子结构，提出了一种新的二维半导体材料（TTA-2D）。使用从头算方法研究了TTA-2D的结构，电子和光学性质。我们的结果表明TTA-2D是一种小型的间接带隙半导体（0.6 eV）。可以通过施加单轴应变来诱发半导体-金属跃迁。我们的结果还表明，TTA-2D在高达T  = 1000 K时具有热稳定性。TTA-2D在从红外到紫外区域的大光谱范围内吸收。折射率和反射率的值表明，TTA-2D仅反射可见区域中入射光的10 ％。这些结果表明，TTA-2D是用于太阳能电池应用的有前途的材料。