C和N元素掺杂Ti3O5的第一性原理研究

本文采用第一性原理计算方法与准谐德拜模型相结合研究了C、N取代掺杂O原子对β-Ti3O5和λ-Ti3O5的电子结构以及相变温度的影响规律。结果表明:C元素对两相的电学特性影响较大,掺杂后β-Ti3O5和λ-Ti3O5的带隙宽度分别增加至1.25 eV和1.5 eV;氮元素的掺杂使β-Ti3O5的带隙增大到0.5 eV,同时仍然保持λ-Ti3O5的金属性不变,加剧了相变前后两相的电学差异,N掺杂使Ti3O5更适于应用在光学存储领域;同时对N掺杂Ti3O5的相变影响进行了研究,发现N掺杂可以有效降低相变温度。

First Principle Study on C, N Doped Ti3O5

Using first principle method combined with quasi harmonic Debye Model,the effects of C,N doped on electronic structure and phase transition temperature of β-Ti3O5 and λ-Ti3O5 were studied in this paper.The results showed that C element has a much larger effect on the electronic properties of both phases.The band gap of doped β-Ti3O5 and λ-Ti3O5 are 1.5 eV and 1.2 eV.N can enlarge the band gap of β-Ti3O5 to 0.5 eV,while keeping λ-Ti3O5 metal property,which aggravates the electronic difference of the phases.Meanwhile N can decrease the phase transition temperature effectively and promote the phase transition between the two phases apparently.