Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronics

IF 9.1 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

npj 2D Materials and Applications Pub Date : 2024-01-12 DOI:10.1038/s41699-023-00439-4

José D. Mella, Muralidhar Nalabothula, Francisco Muñoz, Karin M. Rabe, Ludger Wirtz, Sobhit Singh, Aldo H. Romero

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Abstract

In this work, we introduce a 2D materials family with chemical formula MX2 (M={As, Sb, Bi} and X={S, Se, Te}) having a rectangular 2D lattice. This materials family has been predicted by systematic ab-initio structure search calculations in two dimensions. Using density-functional theory and many-body perturbation theory, we study the structural, vibrational, electronic, optical, and excitonic properties of the predicted MX2 family. Our calculations reveal that the predicted SbX2 and BiX2 monolayers are stable while the AsX2 layers exhibit an in-plane ferroelectric instability. All materials display strong excitonic effects and good optical absorption within the infrared-to-visible range. Hence, these monolayers can harvest solar energy and serve in optoelectronics applications. Furthermore, our results indicate that exfoliation of the predicted MX2 monolayers from their bulk counterparts is experimentally viable.

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用于光电子学的 BiS2 型双钙钛矿单层的预测

在这项工作中，我们介绍了一种化学式为 MX2（M={As, Sb, Bi} 和 X={S, Se, Te}）的二维材料族，它具有矩形二维晶格。这个材料家族是通过系统的二维非原位结构搜索计算预测出来的。利用密度泛函理论和多体扰动理论，我们研究了所预测的 MX2 系列的结构、振动、电子、光学和激子特性。我们的计算显示，预测的 SbX2 和 BiX2 单层是稳定的，而 AsX2 层则表现出平面内铁电不稳定性。所有材料都显示出强烈的激子效应和在红外到可见光范围内良好的光吸收。因此，这些单层材料可以收集太阳能并应用于光电领域。此外，我们的研究结果表明，从其块状对应物中剥离所预测的 MX2 单层在实验上是可行的。

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

npj 2D Materials and Applications Engineering-Mechanics of Materials

CiteScore

14.50

自引率

2.10%

发文量

审稿时长

15 weeks

期刊介绍： npj 2D Materials and Applications publishes papers on the fundamental behavior, synthesis, properties and applications of existing and emerging 2D materials. By selecting papers with the potential for impact, the journal aims to facilitate the transfer of the research of 2D materials into wide-ranging applications.