Codoped germanene with 3p and 4p elements elements

IF 2.1 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Molecular Modeling Pub Date : 2024-09-13 DOI:10.1007/s00894-024-06133-6
Pablo A. Denis, Jose A. S. Laranjeira, Nicolas F. Martins, Julio R. Sambrano
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Abstract

Context

The relentless need for new materials to be used in electronic devices has opened new research directions in materials science. One of them involves using two-dimensional materials, among which there is current interest in using germanene. The heteroatom doping of germanene has been proposed as a possible approach to fine-tuning its electronic properties. However, this procedure is complicated because locating the dopants with a specific arrangement is challenging, thus achieving reproducibility. To avoid this problem, we propose the codoping of germanene to understand if dopants prefer to be agglomerated as observed for graphene or if they prefer to adopt a random disposition. Herein, we employed first-principles calculations to study 21 codoped germanene systems with one 3p (Al, Si, P, and S) and one 4p (Ga, As, and Se) element. Our results indicate that in the cases of AlP, AlS, GaP, GaS, GaAs, and GaSe codoped germanene, the dopants show a tendency to be located in specific lattice positions. The ortho disposition of dopants is preferred for AlP, AlS, GaP and GaS codoped germanene and their 4p counterparts GaAs and GaSe codoped germanene, and the materials showed interesting electronic properties making them suitable to develop germanene-based electronic materials.

Methods

We utilized the M06-L, HSE06 methods accompanied by the 6-31G* basis sets to perform periodic boundary conditions calculations as implemented in Gaussian 09. The unit cells were sampled employing 100 k-points for geometry optimizations and 2000 k-points for electronic properties The ultrafine grid was employed. Results were visualized employing Gaussview 5.0.1. In addition to this, we performed B3LYP-D3 periodic calculations as implemented in CRYSTAL17.

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含有 3p 和 4p 元素的重合锗烯
背景对用于电子设备的新材料的不断需求为材料科学开辟了新的研究方向。其中之一就是使用二维材料,目前人们对使用锗烯很感兴趣。对锗烯进行杂原子掺杂是微调其电子特性的一种可行方法。然而,这一过程非常复杂,因为要找到具有特定排列的掺杂剂,从而实现可重复性是一项挑战。为了避免这一问题,我们建议对锗烯进行共掺杂,以了解掺杂剂是倾向于像在石墨烯中观察到的那样聚集在一起,还是倾向于采用随机排列。在此,我们采用第一原理计算方法研究了 21 个含有一个 3p(铝、硅、磷和硫)元素和一个 4p(镓、砷和硒)元素的锗烯共掺杂体系。结果表明,在 AlP、AlS、GaP、GaS、GaAs 和 GaSe 共掺锗烯中,掺杂剂显示出位于特定晶格位置的趋势。对于 AlP、AlS、GaP 和 GaS 共掺锗烯以及它们的 4p 对应物 GaAs 和 GaSe 共掺锗烯,掺杂剂的正交排列是首选,这些材料显示出有趣的电子特性,使它们适合开发基于锗的电子材料。几何优化采用 100 k 点对单元格进行采样,电子特性采用 2000 k 点对单元格进行采样。结果采用 Gaussview 5.0.1 进行可视化。此外,我们还进行了 CRYSTAL17 中实现的 B3LYP-D3 周期计算。
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
Journal of Molecular Modeling
Journal of Molecular Modeling 化学-化学综合
CiteScore
3.50
自引率
4.50%
发文量
362
审稿时长
2.9 months
期刊介绍: The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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