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探索XAgBiY（X = NH、PH、AsH、SbH且Y = Cl、Br）的光电和光催化性质：一项密度泛函理论研究

Exploring optoelectronic and photocatalytic properties of XAgBiY (X = NH, PH, AsH, SbH and Y = Cl, Br): a DFT study.

作者信息

Mohsin Ali Sardar, Saeed M Usman, Elansary Hosam O, Saeed Y

机构信息

Department of Physics, Abbottabad University of Science and Technology Abbottabad KPK Pakistan

Prince Sultan Bin Abdulaziz International Prize for Water Chair, Prince Sultan Institute for Environmental, Water and Desert Research, King Saud University Riyadh 11451 Saudi Arabia.

出版信息

RSC Adv. 2024 Jan 19;14(5):3178-3185. doi: 10.1039/d3ra07460a. eCollection 2024 Jan 17.

DOI:10.1039/d3ra07460a
PMID:38249669
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10798297/
Abstract

calculations have been used to investigate lead-free double-perovskites (DPs) XAgBiY (X = NH, PH, AsH, SbH and Y = Cl, Br) for solar-cell-based energy sources. The most recent and improved Becke-Johnson potential (TB-mBJ) has been proposed for the computation of optoelectronic properties. Theoretical and calculated values of the lattice constants obtained by applying the Wu-Cohen generalized gradient approximation (WC-GGA) were found to be in good agreement. The computed bandgap values of (NH)AgBiBr (1.574 eV) and (SbH)AgBiBr (1.440 eV) revealed their indirect character, demonstrating that they are suitable contenders for visible light solar-cell (SC) technology. Properties like the refractive index, light absorption, reflection, and dielectric constant are all explained in terms of the optical ranges. Within the wavelength range of 620-310 nm, the maximum absorption band has been identified. Additionally, we discover that all chemicals investigated herein have photocatalytic capabilities that can be used to efficiently produce hydrogen at cheap cost using solar water splitting by photocatalysts. In addition, the stability of the compounds was examined using the calculation of mechanical properties.

摘要

已通过计算研究了用于太阳能电池能源的无铅双钙钛矿（DPs）XAgBiY（X = NH、PH、AsH、SbH且Y = Cl、Br）。已提出最新且改进的Becke-Johnson势（TB-mBJ）用于计算光电特性。发现通过应用Wu-Cohen广义梯度近似（WC-GGA）获得的晶格常数的理论值和计算值吻合良好。计算得到的(NH)AgBiBr（1.574 eV）和(SbH)AgBiBr（1.440 eV）的带隙值显示出它们的间接特性，表明它们是可见光太阳能电池（SC）技术的合适候选材料。诸如折射率、光吸收、反射和介电常数等特性均根据光学范围进行了解释。在620 - 310 nm的波长范围内，已确定了最大吸收带。此外，我们发现本文研究的所有化合物都具有光催化能力，可用于通过光催化剂进行太阳能水分解以低成本高效制氢。此外，使用力学性能计算对化合物的稳定性进行了研究。

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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f44d/10798297/bee928288925/d3ra07460a-f5.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f44d/10798297/e8bd8631400c/d3ra07460a-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f44d/10798297/d05c83c585c6/d3ra07460a-f9.jpg
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