Abstract
We highlight the enhanced electronic and optical functionalization in the hybrid heterojunction of one-dimensional (1D) tellurene with a two-dimensional (2D) monolayer of graphene and MoS2 in both lateral and vertical geometries. The structural configurations of these assemblies are optimized with a comparative analysis of the energetics for different positional placements of the 1D system with respect to the hexagonal 2D substrate. The 1D/2D coupling of the electronic structure in this unique assembly enables the realization of the three different types of heterojunctions, viz. type I, type II, and Z-scheme. The interaction with 1D tellurene enables the opening of a band gap of the order of hundreds of meV in 2D graphene for both lateral and vertical geometries. With both static and time-dependent first-principles analysis, we indicate their potential applications in broadband photodetection and absorption, covering a wide range of visible to infrared (near-IR to mid-IR) spectrum from 380 to 10 »000 nm. We indicate that this 1D/2D assembly also has bright prospects in green-energy harvesting.
Original language | English (US) |
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Pages (from-to) | 51449-51458 |
Number of pages | 10 |
Journal | ACS Applied Materials and Interfaces |
Volume | 14 |
Issue number | 45 |
DOIs | |
State | Published - Nov 16 2022 |
Keywords
- 1D/2D heterojunction
- energy harvesting
- IR detection
- TDDFT
- tellurium nanorod
ASJC Scopus subject areas
- Materials Science(all)