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Data for Determination of band offsets, hybridization and exciton binding in 2D semiconductor heterostructures

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Wilson, Neil R., Nguyen, Paul V., Seyler, Kyle, Rivera, Pasqual, Marsden, Alexander J., Laker, Zachary P. L., Constantinescu, Gabriel C., Kandyba, Viktor, Barinov, Alexei, Hine, Nicholas, Xu, Xiaodong and Cobden, David H. (2017) Data for Determination of band offsets, hybridization and exciton binding in 2D semiconductor heterostructures. [Dataset]

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Data for 'Bandstructure in 2D semiconductor heterostructures'.zip

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Abstract

Combining monolayers of different two-dimensional semiconductors into heterostructures creates new phenomena and device possibilities. Understanding and exploiting these phenomena hinge on knowing the electronic structure and the properties of interlayer excitations. We determine the key unknown parameters in MoSe2/WSe2 heterobilayers by using rational device design and submicrometer angle-resolved photoemission spectroscopy (μ-ARPES) in combination with photoluminescence. We find that the bands in the K-point valleys are weakly hybridized, with a valence band offset of 300 meV, implying type II band alignment. We deduce that the binding energy of interlayer excitons is more than 200 meV, an order of magnitude higher than that in analogous GaAs structures. Hybridization strongly modifies the bands at Γ, but the valence band edge remains at the K points. We also find that the spectrum of a rotationally aligned heterobilayer reflects a mixture of commensurate and incommensurate domains. These results directly answer many outstanding questions about the electronic nature of MoSe2/WSe2 heterobilayers and demonstrate a practical approach for high spectral resolution in ARPES of device-scale structures.

Item Type: Dataset
Subjects: Q Science > QC Physics
T Technology > TK Electrical engineering. Electronics Nuclear engineering
Divisions: Faculty of Science > Physics
Type of Data: Various. Mostly plain text and .ibw
Library of Congress Subject Headings (LCSH): Photoluminescence, Semiconductors, Heterostructures
Publisher: Department of Physics, University of Warwick
Official Date: 14 February 2017
Dates:
DateEvent
October 2016Accepted
14 February 2017Available
Collection date:
Date fromDate to
20152016
Status: Not Peer Reviewed
Access rights to Published version: Open Access
Description:

These folders include the data used in the images in the main paper. Further data can be obtained on request from the authors. Below are the scaling for the datasets, where required.

Fig1
Fig1G_ML_WSe2
Wave: D3_05212M_K_k1_smth
Type: FP64 Size: 586184 bytes
Rows:309 Units:eV Start: -9.45 Delta: 0.0324
Columns:237 Units:kII Start: -0.571 Delta: 0.00826115
Note: None

Fig1F_G_ML_WSe2_diff2
Wave: diff2MLWSe2
Type: FP64 Size: 558624 bytes
Rows:292 Units:eV Start: -9.45 Delta: 0.0324
Columns:239 Units:kII Start: -0.571 Delta: 0.00816623
Note: None

Fig1G_BL_WSe2
Wave: D3_05211M_K_k1
Type: FP64 Size: 586184 bytes
Rows:309 Units:eV Start: -9.45 Delta: 0.0324
Columns:237 Units:kII Start: -0.562 Delta: 0.00820015
Note: None

Fig1G_BL_WSe2_diff2
Wave: diff2_g_k_shift (BLWSe2)
Type: FP64 Size: 558624 bytes
Rows:292 Units:eV Start: -9.45 Delta: 0.0324
Columns:239 Units:kII Start: -0.562 Delta: 0.00811495
Note: None

Fig1G_bulkWSe2
Wave: D3_05192M_K_k1_smth
Type: FP64 Size: 596000 bytes
Rows:340 Units:eV Start: -10.45 Delta: 0.0324
Columns:219 Units:kII Start: -0.45 Delta: 0.00925942
Note: None

Fig1G_bulkWSe2_diff2
Wave: bulkWse2diff2
Type: FP64 Size: 519704 bytes
Rows:323 Units:eV Start: -10.45 Delta: 0.0324
Columns:201 Units:kII Start: -0.251 Delta: 0.00902222

Fig1C_SPEM_MAX
Wave: smi0521_029_smth_max
Type: FP32 Size: 15572 bytes
Rows:93 Units:um Start: 1681.5 Delta: 0.4
Columns:41 Units:um Start: -4789 Delta: 0.4

Fig1D_ML
Wave: Pt1_smth
Type: FP64 Size: 11664 bytes
Rows:709 Units:None Start: -3.484 Delta: 0.0054
Columns:2 Units:None Start: 0 Delta: 1

Fig1D_BL
Wave: Pt2_smth
Type: FP64 Size: 11664 bytes
Rows:709 Units:None Start: -3.484 Delta: 0.0054
Columns:2 Units:None Start: 0 Delta: 1
Note: None

Fig1D_bulk
Wave: Pt3_smth
Type: FP64 Size: 11664 bytes
Rows:709 Units:None Start: -3.484 Delta: 0.0054
Columns:2 Units:None Start: 0 Delta: 1
Note: None

Fig1E_Gr_K
Wave: SMP0521_026_k
Type: FP64 Size: 95552 bytes
Rows:93 Units:eV Start: -1.4 Delta: 0.0216
Columns:128 Units:k || Start: -0.583873 Delta: 0.00837474
Note: None

Fig2
Fig2C_SPEM_MAX
Wave: smi0715_022_smth_max
Type: FP32 Size: 39912 bytes
Rows:101 Units:um Start: 3113 Delta: 0.3
Columns:98 Units:um Start: -5607 Delta: 0.3
Note: None

Fig2B_HS
Wave: pt3_smth
Type: FP64 Size: 10288 bytes
Rows:623 Units:None Start: 0 Delta: 1
Columns:2 Units:None Start: 0 Delta: 1
Note: None

Fig2B_MoSe2
Wave: pt1_smth
Type: FP64 Size: 10288 bytes
Rows:623 Units:None Start: 0 Delta: 1
Columns:2 Units:None Start: 0 Delta: 1
Note: None

Fig2B_WSe2
Wave: pt4_smth
Type: FP64 Size: 10288 bytes
Rows:623 Units:None Start: 0 Delta: 1
Columns:2 Units:None Start: 0 Delta: 1
Note: None

Fig2F_Heterobilayer
Wave: processed_HS
Type: FP64 Size: 303872 bytes
Rows:186 Units:eV Start: -3.45 Delta: 0.0216
Columns:204 Units:kII Start: -0.44 Delta: 0.00998343
Note: None

Fig2F_Heterobilayer_diff2
Wave: diff2_g_k_shift
Type: FP64 Size: 272960 bytes
Rows:160 Units:eV Start: -3.45 Delta: 0.0216
Columns:213 Units:kII Start: -0.475 Delta: 0.00982121
Note: None

Fig2D_MoSe2
Wave: D3_07152ML_MoSe2
Type: FP64 Size: 200704 bytes
Rows:124 Units:eV Start: -3.45 Delta: 0.0324
Columns:202 Units:kII Start: -0.44 Delta: 0.0102271
Note: None

Fig2D_MoSe2_diff2
Wave: D3_07152ML_MoSe2_DIF_smth_DIF
Type: FP64 Size: 173232 bytes
Rows:107 Units:eV Start: -3.45 Delta: 0.0324
Columns:202 Units:kII Start: -0.44 Delta: 0.0102271
Note: None

Fig2E_WSe2
Wave: processedMLWSe2
Type: FP64 Size: 197728 bytes
Rows:124 Units:eV Start: -3.45 Delta: 0.0324
Columns:199 Units:kII Start: -0.43 Delta: 0.0101962
Note: None

Fig2E_WSe2_diff2
Wave: diff2_g_k_shift_wse2
Type: FP64 Size: 181792 bytes
Rows:107 Units:eV Start: -3.45 Delta: 0.0324
Columns:212 Units:kII Start: -0.495 Delta: 0.00991243
Note: None

Fig2G_twistedbilayer
Wave: SMP0215_015_k
Type: FP64 Size: 201200 bytes
Rows:186 Units:eV Start: -3.52 Delta: 0.0216
Columns:135 Units:k || Start: -0.59982 Delta: 0.00836993
Note: None

Fig2G_twistedbilayer_diff2
Wave: HS_snap_15_2
Type: FP64 Size: 177440 bytes
Rows:164 Units:eV Start: -3.52 Delta: 0.0216
Columns:135 Units:k || Start: -0.59982 Delta: 0.00836993
Note: None

Fig4
Photoluminescence data for Fig4a: scaling is included in the .dat files. Fig4lower.dat is the peak positions as shown in the lower part of the figure, and Fig4upper.dat is the spectrum.

DFT_QESPRESSO_DATA_FOR_SCI_ADV
This contains the input and output files for the Quantum Espresso calculations. Descriptions are contained within the individual folders.

RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
EP/K503204/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/M506679/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
UNSPECIFIEDUniversity of Washingtonhttp://dx.doi.org/10.13039/100007812
DE‐SC0002197U.S. Department of Energyhttp://dx.doi.org/10.13039/100000015
DE-SC0008145U.S. Department of Energyhttp://dx.doi.org/10.13039/100000015
DE-SC0012509U.S. Department of Energyhttp://dx.doi.org/10.13039/100000015
Cottrell Scholar AwardResearch Corporation for Science Advancementhttp://dx.doi.org/10.13039/100001309
UNSPECIFIEDBoeinghttp://dx.doi.org/10.13039/100000003
Winton ProgrammeUniversity of Cambridgehttp://dx.doi.org/10.13039/501100000735
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