Exploring the optoelectronic properties of monolayer PtS2, ZrS2, and PtS2/ZrS2 van der Waals heterostructures under shear strain

IF 2.2 4区工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC

Journal of Computational Electronics Pub Date : 2025-04-15 DOI:10.1007/s10825-025-02318-1

Hang Yang, Lu Yang, Jinlin Bao, Huaidong Liu, Yanshen Zhao

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Abstract

First-principles are employed to investigate the stability of monolayer PtS₂, ZrS₂, and the heterostructure of PtS₂/ZrS₂, along with their related optoelectronic properties. The binding energies of six stacking configurations of the heterostructures were calculated, and the stacking structure with the lowest binding energy is selected to further verify the stability of the molecular dynamics. The heterostructure under shear strain has effectively regulated the band gap, dielectric function, and light absorption while consistently maintaining a type II band alignment. After applying shear strain, the static dielectric constants of the monolayer PtS₂, ZrS₂, and PtS₂/ZrS₂ heterostructure increased by 27%, 23%, and 20%, respectively. Compared to the two monolayer structures, the shear-modified heterostructure exhibits a smaller band gap and a higher absorption coefficient, thereby broadening the application of the PtS₂/ZrS₂ heterostructure in electronic and optical engineering.

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探讨剪切应变下单层PtS2、ZrS2及PtS2/ZrS2范德华异质结构的光电特性

采用第一性原理研究了单层PtS2、ZrS2的稳定性，以及PtS2/ZrS2的异质结构及其光电特性。计算了异质结构的6种堆叠构型的结合能，选择了结合能最低的堆叠结构，进一步验证了分子动力学的稳定性。剪切应变下的异质结构有效地调节了带隙、介电功能和光吸收，同时始终保持II型带对准。施加剪切应变后，PtS2、ZrS2和PtS2/ZrS2异质结构的静态介电常数分别提高了27%、23%和20%。与两种单层结构相比，剪切修饰的异质结构具有更小的带隙和更高的吸收系数，从而拓宽了PtS2/ZrS2异质结构在电子和光学工程中的应用。

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 Computational Electronics ENGINEERING, ELECTRICAL & ELECTRONIC-PHYSICS, APPLIED

CiteScore

4.50

自引率

4.80%

发文量

142

审稿时长

>12 weeks

期刊介绍： he Journal of Computational Electronics brings together research on all aspects of modeling and simulation of modern electronics. This includes optical, electronic, mechanical, and quantum mechanical aspects, as well as research on the underlying mathematical algorithms and computational details. The related areas of energy conversion/storage and of molecular and biological systems, in which the thrust is on the charge transport, electronic, mechanical, and optical properties, are also covered. In particular, we encourage manuscripts dealing with device simulation; with optical and optoelectronic systems and photonics; with energy storage (e.g. batteries, fuel cells) and harvesting (e.g. photovoltaic), with simulation of circuits, VLSI layout, logic and architecture (based on, for example, CMOS devices, quantum-cellular automata, QBITs, or single-electron transistors); with electromagnetic simulations (such as microwave electronics and components); or with molecular and biological systems. However, in all these cases, the submitted manuscripts should explicitly address the electronic properties of the relevant systems, materials, or devices and/or present novel contributions to the physical models, computational strategies, or numerical algorithms.