Two-Dimensional Layered Structures of Group-V Elements as Transparent Conductors: Insight from a First-Principles Study

Gurudayal Behera, Jiban Kangsabanik, Brahmananda Chakraborty, K. R. Balasubramaniam*, Aftab Alam*

*Corresponding author for this work

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Abstract

Exotic optoelectronic and transport properties of two-dimensional (2D) materials have made them the focus of several application-oriented studies. This work is a feasibility study of such 2D structures based on group-V elements as passivating/transparent conducting interlayers in photovoltaic applications. We present a detailed first-principles study of the optoelectronic and carrier-transport properties of the two most stable and experimentally synthesized allotropes (α and β) of As, Sb, and Bi. Monolayers of both allotropes exhibit a band gap for all three elements, which decreases and eventually disappears beyond a critical number of layers (thickness). Interestingly, this transition from semiconducting to metallic behavior is found to be very different for As as compared with Sb and Bi. α-Arsenene remains semiconducting until the pentalayered structure, while β-arsenene becomes metallic beyond the bilayered structure. All other allotropes of Sb and Bi are semiconducting only for a monolayer. The in-plane conductivity of the monolayered structures lies in the range from 104 to 105Sm-1, and increases with increasing layer thickness. On the other hand, the monolayers exhibit the lowest reflectivity (5% or less), which increases to more than 25%, 50%, and 40% in the visible region for pentalayers of α- and β-arsenene, antimonene, and bismuthene, respectively. Trilayered α-arsenene, with a figure of merit (T10/Rsh) of approximately 0.15mS, is a promising candidate as a transparent conducting layer in solar-cell applications. Such combined evaluation of 2D materials based on their optoelectronic and transport properties is quite useful for future experimental investigations.

Original languageEnglish
Article number054068
JournalPhysical Review Applied
Volume19
Issue number5
Number of pages14
ISSN2331-7019
DOIs
Publication statusPublished - 2023

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