Effect of doping with M (M=Al, Pd, Ti, Ge) on the electronic structure and hydrogen diffusion behavior of amorphous silicon

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-10-11 DOI:10.1016/j.comptc.2024.114915

Zongkun Bian, Qiankun Zhang, Haimin Zhang, Fuling Tang, Zhewen Ma, Xuan Lan, Yongchun Luo

引用次数: 0

Abstract

Amorphous silicon (a-Si) models doped with Pd, Ge, Al, and Ti (a-Si/M) at three different doping ratios are generated using Ab initio Molecular Dynamics (AIMD) high-temperature annealing, followed by analysis utilizing first-principles method. The electronic structure calculations reveal strong interactions between Al, Ge and Si, while interaction between Pd, Ti and Si are relatively weak. Moderate doping of Pd and Ti can reconstruct the a-Si surface, reduce the adsorption energy of H on the surface, and increase the Si-Si atomic gap. This will greatly reduce the energy barrier for H to diffuse on the surface and to the subsurface.

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掺杂 M（M=Al、Pd、Ti、Ge）对非晶硅电子结构和氢扩散行为的影响

利用 Ab initio 分子动力学（AIMD）高温退火法生成了三种不同掺杂比的掺杂钯、锗、铝和钛（a-Si/M）的非晶硅（a-Si）模型，然后利用第一原理方法进行了分析。电子结构计算显示，Al、Ge 和 Si 之间的相互作用很强，而 Pd、Ti 和 Si 之间的相互作用相对较弱。适度掺杂 Pd 和 Ti 可以重构 a-Si 表面，降低 H 在表面的吸附能，并增大 Si-Si 原子间隙。这将大大降低 H 在表面和向次表面扩散的能量障碍。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.