Highly-efficient heterojunction solar cells based on 2D Janus transition-metal nitride halide (TNH) monolayers with ultrahigh carrier mobility

Xie, Wanying; Pang, Jiafei; Yang, Jinni; Kuang, Xiaoyu; Mao, Aijie

doi:10.1039/d3nr03417h

Cited by 4 publications

(1 citation statement)

References 72 publications

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“…Recently, 2D Janus structures based on transition metal halides has gained attention due to their intriguing photocatalytic ability [37,38]. 2D Janus transition-metal nitride halides, such as OsNCl Janus monolayer possesses excellent carrier mobility of 104 cm 2 V −1 s −1 , which makes it promising for solar cell applications [39]. Van der Waals Janus 2D materials, such as CrTeX (X = Cl, Br, I) exhibit large Dzyaloshinskii-Moriya interactions in external magnetic fields leading to the formation of skyrmion states [40].…”

Section: Introductionmentioning

confidence: 99%

Search on stable binary and ternary compounds of two-dimensional transition metal halides

Hvazdouski,

Baranava,

Korznikova

et al. 2024

2D Mater.

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Ab initio driven density functional theory (DFT)-based high throughput simulations have been conducted to search for stable two-dimensional (2D) structures based on transition metal halides. Binary MeX2 and MeXY (Me – transition element, X and Y – Cr, Br, I, where X ≠ Y) 2D structures in two structural polymorphic modifications, which are 1T- phase and 1H-phase, have been studied. The main structural stability criteria, such as heat formation energy, elasticity constants, and phonon spectra and the following ab initio molecular dynamics (AIMD) simulations have been used to determine the stability of studied compounds. It has been shown that 35 MeX2 and 32 MeXY 2D structures comply with given stability criteria. Photocatalytic properties of these stable 2D MeX2 and 2D MeXY have been investigated. Based on the calculated band gap size Eg, work function Ф and electron affinity χ, it has been found that among all stable compounds 13 MeX2 and 16 MeXY 2D structures are promising photocatalysts for water splitting. However, only 7 compounds have solar-to-hydrogen (STH) efficiency overcome the 10% threshold, which is a critical parameter for solar hydrogen generation to be an economically viable resource. Among MeX2 2D structures 1T-CdI2 and 1H-VBr2 possess a STH efficiency of 11.58% and 17.23%. In the case of 2D MeXY, STH efficiencies are 22.79% (1T-ZnClI), 15.20% (1T-CdClI), 22.13% (1T-ZnBrI), 12.11% (1T-CdBrI) and 19.76% (1H-VClBr). Moreover, as a result of this work, a comprehensive publicly available database, containing detailed calculation parameters and fundamental properties of the discovered 2D transition metal halides, has been created.

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Section: Introductionmentioning

confidence: 99%

Search on stable binary and ternary compounds of two-dimensional transition metal halides

Hvazdouski,

Baranava,

Korznikova

et al. 2024

2D Mater.

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Ternary transition-metal nitride halide monolayers MNI (M = Zr, Hf) with low thermal conductivity and high thermoelectric figure of merit

Anbarasan,

Kim,

Park

2025

Computational Materials Science

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Tunable electronic and photoelectric properties of Janus group-III chalcogenide monolayers and based heterostructures

Zhao,

Tan,

et al. 2024

Sci Rep

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Janus group-III chalcogenide monolayers and based heterostructures with breaking vertical structural symmetry offer additional prospects in the upcoming high-performance photoelectric devices. We studied the geometrical, electronic, and photoelectric properties of Janus group-III chalcogenide monolayers and heterostructures. The most energy favorable stacking design of ten vertical heterostructures are considered. The results showed that the Janus Se-In-Ga-S and S-In-Ga-Se monolayers exhibit semiconducting characteristics with the band gaps of 1.295 eV and 1.752 eV, respectively. Furthermore, the different stacking configurations and surface termination at interface can realize the transition of band alignment between type I and type II due to the interlayer coupling. Moreover, we systematically investigated the photoelectric properties of Janus group-III chalcogenide heterostructures and predicated an optimized power conversion efficiency of 16.2%. These findings can aid in comprehending the customized characteristics of Janus group-III chalcogenide heterostructures, offering theoretical guidance for creating innovative photoelectric devices.

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Highly-efficient heterojunction solar cells based on 2D Janus transition-metal nitride halide (TNH) monolayers with ultrahigh carrier mobility

Abstract: We systematically report a family of two-dimensional (2D) Janus transition-metal nitride halides (TNHs, T = Ti, Zr, Hf, Fe, Pd, Pt, Os, and Re; H = Cl and F) with breaking of both in-plane and out-of-plane structural symmetry.

Cited by 4 publications

References 72 publications

Search on stable binary and ternary compounds of two-dimensional transition metal halides

Search on stable binary and ternary compounds of two-dimensional transition metal halides

Ternary transition-metal nitride halide monolayers MNI (M = Zr, Hf) with low thermal conductivity and high thermoelectric figure of merit

Tunable electronic and photoelectric properties of Janus group-III chalcogenide monolayers and based heterostructures

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