Fig. 1. Structure of the MoS₂ molecule. MoS₂的分子结构

Fig. 2. The side view of MoS₂ occupied molecular orbital. MoS₂分子占据轨道侧视图

Fig. 3. The relation of dipole moment and electric field intensity of MoS₂. 分子电偶极矩u随外电场的变化

Fig. 4. The relationship between total energy of MoS₂ molecule and electric field intensity. 外电场下分子总能量E的变化

Fig. 5. UV-Vis absorption spectra of MoS₂ molecule under different external electric fields (Epsilon: molar absorption coefficient). 不同外电场下的MoS₂分子UV-Vis吸收光谱(Epsilon: 摩尔吸收系数)

Fig. 6. Excited state orbital diagram of MoS₂ molecule under different external electric fields (occupied orbitals, molecular orbitals filled with electrons; a transition orbital is a vacant orbital that an electron jumps from an occupied orbital to when a molecule is excited; orbital weight, the contribution of each component of an excited state of a molecule to the composition of the orbital, shown in the figure is the one with the largest proportion). 不同外电场下MoS₂激发态的分子轨道(占据轨道, 填充了电子的分子轨道; 跃迁轨道, 分子被激发时, 电子从占据轨道跃迁到的空轨道; 轨道权重, 分子某一激发态, 构成轨道的各个组成部分的贡献, 图中给出的是所占比例最大的部分)

Table 1. The charges of Mo and S (unit: a.u.) of the MoS₂ molecule under different external electric fields.