当前位置: X-MOL 学术Chem. Phys. Lett. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
A computational study on semiconducting Si60, Si59Al and Si59P nanocages
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2017-11-02 , DOI: 10.1016/j.cplett.2017.11.001
Ambrish Kumar Srivastava , Sarvesh Kumar Pandey , Neeraj Misra

We performed density functional theory based calculations on Si60 cage and analyzed the effect the substitution of single Al or P atom. We have explored and compared various electronic properties of Si60, Si59Al and Si59P cages. The density-of-state curves reveal that the substitution of Al (or P) creates additional energy level such that the frontier orbital gap is decreased, increasing its conductivity. The lower ionization energy of Si59Al and higher electron affinity of Si59P suggest the easy injection of holes and electrons, respectively. These findings clearly demonstrate that Si-nanoclusters mimic the properties of their bulk analogues.

中文翻译:

Si 60,Si 59 Al和Si 59 P半导体纳米笼的计算研究。

我们对Si 60笼进行了基于密度泛函理论的计算,并分析了单个Al或P原子取代的影响。我们已经探索并比较了Si 60,Si 59 Al和Si 59 P笼的各种电子性能。状态密度曲线表明,Al(或P)的取代产生了额外的能级,从而减小了前沿轨道间隙,从而提高了其电导率。Si 59 Al的较低电离能和Si 59 P的较高电子亲和力分别表明容易注入空穴和电子。这些发现清楚地表明,Si-纳米簇模仿其本体类似物的性质。
更新日期:2017-11-05
down
wechat
bug