论文标题
噻吩 - 四磷酸单硫酸盐单层（TTA-2D）：一种新的2D半导体材料，带有间接带隙
Thiophene-Tetrathia-Annulene monolayer (TTA-2D): A new 2D semiconductor material with indirect bandgap
论文作者
论文摘要
我们提出了一种基于噻吩 - 四磷酸（TTA）的分子结构的新2D半导体材料（TTA-2D）。使用\ textIt {ab initio}方法研究了TTA-2D结构，电子和光学性能。我们的结果表明，TTA-2D是一个小的间接带隙半导体（$ 0.6 $ eV）。可以通过施加单轴菌株来诱导半导体金属过渡。我们的结果还表明，TTA-2D的热稳定最高为$ t = 1000 $K。TTA-2D在较大的光谱范围内吸收，从红外到紫外线。折射率和反射率的值表明，TTA-2D仅反映可见区域入射光的$ 10 \％$。这些结果表明TTA-2D是太阳能电池应用的有前途的材料。
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 \textit{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.
