Ab-initio investigation of Er3+ defects in tungsten disulfide

López-Morales, Gabriel I.; Hampel, Alexander; López, Gustavo E.; Menon, Vinod M.; Meriles, Carlos A.

doi:10.1016/j.commatsci.2021.111041

Cited by 4 publications

(3 citation statements)

References 49 publications

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“…Although we did not include the effect of spin-orbit coupling (SOC), we obtained good agreement with Bai et al's experiments on Er-doped MoS 2 thin films using CVD growth 11 and wafer-scale layered Yb/Er co-doped WSe 2 . 12 Similar results have been found by López-Morales et al 13 One of our motivations was to find out whether some of the LIS of Er lie within the band gap of SL WS 2 . We were able to show that this is indeed the case.…”

Section: Introductionsupporting

confidence: 83%

First-Principles Study Of The Electronic And Optical Properties Of Ho W Impurities In Tungsten Disulfide

Khan

2022

Preprint

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The electronic and optical properties of single-layer (SL) tungsten disulfide (WS2) in the presence of substitutional Holmium impurities (HoW) are studied. Although Ho is much larger than W, density functional theory (DFT) including spin-orbit coupling is used to show that Ho:SL WS2 is stable. The magnetic moment of the Ho impurity is found to be 4.75µB using spin-dependent DFT. The optical selection rules identified in the optical spectrum match exactly the optical selection rules derived by means of group theory. The presence of neutral HoW impurities gives rise to localized impurity states (LIS) with f-orbital character in the band structure. Using the Kubo-Greenwood formula and Kohn-Sham orbitals we obtain atom-like sharp transitions in the in-plane and out-of-plane components of the susceptibility tensor, Imχ∥ and Imχ⊥. The optical resonances are in good agreement with experimental data.

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Section: Introductionsupporting

confidence: 83%

First-Principles Study Of The Electronic And Optical Properties Of Ho W Impurities In Tungsten Disulfide

Khan

2022

Preprint

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“…During the preparation of this manuscript we learned of similar ab-initio calculations for electronic and optical properties of Er W defects in WS 2 using VASP. 26 While VASP is based on plane-wave basis sets, ATK is based on atomic orbital basis sets. That is why there are differences in the results.…”

Section: Discussionmentioning

confidence: 99%

Ab-initio calculations for electronic and optical properties of Er$_{\rm W}$ defects in tungsten disulfide

Khan,

Leuenberger

2021

Preprint

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Ab-initio calculations for the electronic and optical properties of single-layer (SL) tungsten disulfide (WS 2 ) in the presence of substitutional Erbium defects (Er W ) are presented, where the W atom is replaced by an Er atom. Defects usually play an important role in tailoring electronic and optical properties of semiconductors. We show that neutral Er defects lead to localized defect states (LDS) in the band structure due to the forbital states of Er, which in turn give rise to sharp transitions in in-plane and out-of-plane optical absorption spectra, α and α ⊥ . We identify the optical transitions at 3 µm, 1.5 µm, 1.2 µm, 920 nm, 780 nm, 660 nm, and 550 nm to originate from Er W defect states. In order to provide a clear description of the optical absorption spectra, we use group theory to derive the optical selection rules between LDS for both α and α ⊥ .

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“…[39][40][41][42][43] Besides, previous reports focus on WS 2 nanosheets by wet transferring to Si substrate for device fabrication, which brings unexpected and unavoidable damage to the device, and possibly decreases performance. [44,45] Many of these drawbacks can be circumvented by introducing defects within the bandgap of WS 2 nanosheets by rare-earth element substitution, [46] an approach that would be appealing also for applications for infrared photodetectors. [47] Moreover, the rareearth fine structured spectral emission and absorption [48] offer many opportunities for fundamental research and technical applications of 2DM-based infrared photodetectors, due to the breakthrough of the intrinsic bandgap limitation.…”

Section: Introductionmentioning

confidence: 99%

Erbium‐Doped WS₂ with Down‐ and Up‐Conversion Photoluminescence Integrated on Silicon for Heterojunction Infrared Photodetection

Rao

Mei

et al. 2022

Adv Materials Inter

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The integration of 2D nanomaterials with silicon is expected to enrich the applications of 2D functional nanomaterials and pave the way for next‐generation, nanoscale optoelectronics with enhanced performances. Herein, a strategy for rare earth element doping is utilized for the synthesis of 2D WS2:Er nanosheets to achieve up‐conversion and down‐conversion emissions ranging from visible to near‐infrared regions. Moreover, the potential integration of the synthesized 2D nanosheets in silicon platforms is demonstrated by the realization of an infrared photodetector based on a WS2:Er/Si heterojunction. These devices operate at room temperature and show a high photoresponsivity of ≈39.8 mA W−1 (at 980 nm) and a detectivity of 2.79 × 1010 cm Hz1/2 W−1. Moreover, the dark current and noise power density are suppressed effectively by van der Waals‐assisted p–n heterojunction. This work fundamentally contributes to establishing infrared detection by rare element doping of 2D materials in heterojunctions with Si, at the forefront of infrared 2DMs‐based photonics.

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Ab-initio investigation of Er3+ defects in tungsten disulfide

Cited by 4 publications

References 49 publications

First-Principles Study Of The Electronic And Optical Properties Of Ho W Impurities In Tungsten Disulfide

First-Principles Study Of The Electronic And Optical Properties Of Ho W Impurities In Tungsten Disulfide

Ab-initio calculations for electronic and optical properties of Er$_{\rm W}$ defects in tungsten disulfide

Erbium‐Doped WS₂ with Down‐ and Up‐Conversion Photoluminescence Integrated on Silicon for Heterojunction Infrared Photodetection

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Ab-initio investigation of Er3+ defects in tungsten disulfide

Cited by 4 publications

References 49 publications

First-Principles Study Of The Electronic And Optical Properties Of Ho W Impurities In Tungsten Disulfide

First-Principles Study Of The Electronic And Optical Properties Of Ho W Impurities In Tungsten Disulfide

Ab-initio calculations for electronic and optical properties of Er$_{\rm W}$ defects in tungsten disulfide

Erbium‐Doped WS2 with Down‐ and Up‐Conversion Photoluminescence Integrated on Silicon for Heterojunction Infrared Photodetection

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Erbium‐Doped WS₂ with Down‐ and Up‐Conversion Photoluminescence Integrated on Silicon for Heterojunction Infrared Photodetection