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氢化二维碳化硅带隙工程的原子尺度研究

Atomistic Study of the Bandgap Engineering of Two-Dimensional Silicon Carbide by Hydrogenation.

作者信息

Thu Tran Hanh Thi, Nguyen Phi Minh, Van Nguyen Hoa, Chong Tet Vui, Bubanja Vladimir, Van Vo Hoang

机构信息

Laboratory of Computational Physics, Faculty of Applied Science, Ho Chi Minh City University of Technology (HCMUT), 268 Ly Thuong Kiet Street, District 10, Ho Chi Minh City 70000, Vietnam.

Vietnam National University Ho Chi Minh City, Linh Trung Ward, Thu Duc District, Ho Chi Minh City 70000, Vietnam.

出版信息

ACS Omega. 2023 Jul 9;8(28):25424-25431. doi: 10.1021/acsomega.3c02914. eCollection 2023 Jul 18.

DOI:10.1021/acsomega.3c02914
PMID:37483209
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10357425/
Abstract

This work studied hydrogen adsorption by a two-dimensional silicon carbide using a combined molecular dynamics and density functional theory approach. The geometrical properties of partially and fully hydrogenated structures were investigated, considering the effect of zero-point energy. The preferred hydrogen atom location is on top of silicon atoms. The hydrogen interaction energies were obtained for the first time as the attractive force. For fully hydrogenated 2D SiC, the chair-like conformer is the most stable configuration, and the next is the boat-like conformer, while the table-like structure is not stable. The coverage and arrangement of the adsorbed hydrogen atoms significantly influence the values of the direct/indirect bandgaps of the considered systems, increasing the bandgap to 4.07, 3.64, and 4.41 eV for chair-like, table-like, and boat-like, respectively. Their dynamical stability was investigated by phonon dispersion calculations. The obtained results can serve as a guide for the application of hydrogenated two-dimensional silicon carbide in optoelectronic applications in manufacturing innovation.

摘要

本研究采用分子动力学和密度泛函理论相结合的方法，对二维碳化硅的氢吸附进行了研究。考虑零点能的影响，研究了部分氢化和完全氢化结构的几何性质。氢原子的优选位置是在硅原子的顶部。首次获得了作为吸引力的氢相互作用能。对于完全氢化的二维碳化硅，椅状构象是最稳定的构型，其次是船状构象，而桌状结构不稳定。吸附氢原子的覆盖度和排列对所考虑体系的直接/间接带隙值有显著影响，椅状、桌状和船状结构的带隙分别增加到4.07、3.64和4.41 eV。通过声子色散计算研究了它们的动力学稳定性。所得结果可为氢化二维碳化硅在制造创新中的光电子应用提供指导。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53a7/10357425/3672cdc259b1/ao3c02914_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53a7/10357425/6f75dbd0af5c/ao3c02914_0002.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53a7/10357425/1e736f1a6742/ao3c02914_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53a7/10357425/c55010620cc1/ao3c02914_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53a7/10357425/3672cdc259b1/ao3c02914_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53a7/10357425/6f75dbd0af5c/ao3c02914_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53a7/10357425/92f30fbd11fa/ao3c02914_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53a7/10357425/91aefa75fb07/ao3c02914_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53a7/10357425/6ea5aa9d57ca/ao3c02914_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53a7/10357425/1e736f1a6742/ao3c02914_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53a7/10357425/c55010620cc1/ao3c02914_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53a7/10357425/3672cdc259b1/ao3c02914_0008.jpg

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