Fig. 1. The structure model of MoO₃(010)/Si(100) interface: (a) Before theab initiomolecular dynamics; (b) after the ab initio molecular dynamics. The grey, blue and red balls stand for Mo atoms, Si atoms, and O atoms, respectively MoO₃(010)/Si(100)分子动力学模型　(a)扩散反应前; (b)扩散反应后; 灰色球、蓝色球、红色球分别代表钼原子、硅原子和氧原子

Fig. 2. Adsorption configurations of MoO₃ on Si (100) surface: (a) The optimized geometries of MoO₃ molecule and reconstructed Si (100); (b)−(h) the adsorption configurations of MoO₃ adsorbed on the different adsorption sites of Si (100) surface; (i) the difference charge density of MoO₃ on the best adsorption site 7 of Si (100) MoO₃在Si(100)不同吸附位点的结构示意图　(a)　MoO₃分子结构及重构后Si(100)表面形貌; (b)−(h)　MoO₃在吸附位点1−7时优化后的吸附模型; (i)最佳吸附位点7的差分电荷密度(黄色和绿色表示得失电子)

Fig. 3. The framework of α-SiO₂ and α-MoO₃ unit cells α-SiO₂和α-MoO₃晶胞结构

Fig. 4. The formation energy for the two substitutional defects: (a) Si in place of a Mo in MoO₃; (b) Mo in place of a Si in SiO₂. The black curves stand for the bulk Si chemical potential and the red curves stand for the chemical potential for Si in the SiO₂ under an oxygen-rich environment 不同生长条件下替位杂质形成能　(a) Si替位Mo; (b) Mo替位Si; 黑线表示晶体硅的化学势, 红线表示富氧条件下硅的化学势