A first principle study of structural and optoelectronic properties of monolayer PdPtX4 (X = Se, Te)

被引：1
|
作者：
Parmar P.R. [1 ]
Khengar S.J. [1 ]
Mehta D. [1 ]
Desai R. [1 ]
Thakor P.B. [1 ]
机构：
[1] Department of Physics, Veer Narmad South Gujarat University, Udhna-Magdalla Road, Gujarat, Surat
来源：
Interactions | 2024年 / 245卷 / 01期
关键词：
2D material; Density functional theory; PdPtX[!sub]4[!/sub] (X = Se; Te); monolayer; Structural properties optoelectronic properties;
D O I：
10.1007/s10751-024-01949-3
中图分类号：
学科分类号：
摘要：
In this study, we have used first-principles calculations to investigate the structural and optoelectronic properties of a monolayer PdPtX4 (X = Se, Te). Monolayer PdPtX4 (X = Se, Te) has a pentagonal structure within an orthorhombic unit cell. Moreover, the monolayer PdPtX4 (X = Se, Te) has been found to be energetically favorable. The monolayer PdPtX4 (X = Se, Te) demonstrates semiconducting behavior, featuring an indirect band gap. The analysis of its absorption coefficient reveals that monolayer PdPtX4 (X = Se, Te) exhibits substantial absorption capabilities in both the visible and ultraviolet regions of the electromagnetic spectrum, with a magnitude of approximately 105 cm− 1. Based on these findings, it is evident that monolayer PdPtX4 (X = Se, Te) possesses promising potential for applications in optoelectronic devices. © The Author(s), under exclusive licence to Springer Nature Switzerland AG 2024.
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