Computational Screening and Multiscale Simulation of
Barrier-Free Contacts for 2D Semiconductor pFETs
Ning Yang1, Yuxuan Cosmi Lin1*, Chih-Piao Chuu2, Saifur Rahman3, Tong Wu4, Ang-Sheng Chou2, San-Lin Liew5, Kohei
Fujiwara6, Hung-Yu Chen1, Junya Ikeda6, Atsushi Tsukazaki6, Duen-Huei Hou5, Wei-Yen Woon7, Szuya Liao7, Shengxi
Huang3,8, Xiaofeng Qian9, Jing Guo4, Iuliana Radu2, H.-S. Philip Wong2, Han Wang1*
1Corporate Research, TSMC, San Jose, CA, USA; 2Corporate Research, TSMC, Hsinchu, Taiwan; 3Electrical Engineering, Pennsylvania State
2022 IEEE International Electron Devices Meeting (IEDM) | 978-1-6654-8959-1/22/$31.00 ©2022 IEEE | DOI: 10.1109/IEDM45625.2022.10019377
University, State College, PA, USA; 4Electrical and Computer Engineering, University of Florida, Gainesville, FL, USA; 5Quality & Reliability,
TSMC, Hsinchu, Taiwan; 6Institute for Materials Research, Tohoku University, Sendai, Japan; 7Pathfinding, TSMC, Hsinchu, Taiwan;
8Electrical and Computer Engineering, Rice University, Houston, TX, USA; 9Materials Science and Engineering, Texas A&M University,
Abstract - Low-resistance p-type contacts to two-dimensional characterization Co3Sn2S2 as a topological semimetal contact
(2D) semiconductors remains a critical challenge towards the material is also presented. (iii) Simulations of these new contact
industrial application of 2D channel materials in advanced logic approaches revealed reduced MIGS and negligible Schottky
technology. To address this challenge, we computationally screen barrier height (SBH) and the potential to achieve theoretical
and identify designs for ultralow-resistance p-type contacts to 2D contact resistance (RC) as low as 20 Ω·μm. (iv) A multi-scale
semiconductors such as WSe2 by combining ab initio density- simulation framework is utilized to evaluate the performance
functional-theory (DFT) and quantum device simulations. Two potential of 2D pFETs based on new contact options such as
new contact strategies, van der Waals metallic contact (such as Co3Sn2S2.
1H-NbS2), and bulk semimetallic contact (such as Co3Sn2S2), are II. APPROACH
identified as realistic pathways to achieving Schottky-barrier-free
Density-functional-theory (DFT) simulations were conducted
and low-contact-resistance p-type contacts for 2D semiconductor
by Vienna Ab-initio Simulation Package (VASP). Projector
pFETs. Simulations of these new strategies suggest reduced
augmented wave (PAW) method and Perdew-Burke-Ernzerhof
metal-induced gap states, negligible Schottky barrier height and (PBE) exchange-correlation energy functional within the
small contact resistance (down to ~20 Ω·μm). Preliminary generalized gradient approximation (GGA) were used. DFT-D2
experimental results in developing Co3Sn2S2 as a new semimetal method was utilized to treat the weak vdW interactions. Supercell
contact material are also demonstrated. structures were built to ensure the small lattice mismatches
I. INTRODUCTION between WSe2 and metal/semimetal (<2%). The cutoff energy for
the plane-wave-basis was set to be 520 eV. The Brillouin zone was
2D semiconducting transition-metal dichalcogenides (TMDs),
sampled by Monkhorst-Pack scheme, where the number of mesh
such as MoS2, WS2 and WSe2, are potential candidates for future
points in z-direction is 1 and the numbers of mesh points in x-y
field effect transistor (FET) technology with sub-10 nm gate plane depend on different supercell structures. The band structures
lengths and sub-2-nm body thickness (Fig. 1) [1]. However, were generated based on the unit cell for 1H-NbS2-WSe2 stack and
making low resistance contacts for 2D semiconductor p-type FET supercells for Co3Sn2S2/WSe2 [6] and Pt/WSe2 interfaces. In the
(pFET) is among the most critical bottlenecks hindering the simulation of heterostructures, vdW materials had monolayer
practical application of 2D channel materials in advanced CMOS structure, bulk semimetals had one unit-cell in the z-direction, and
logic nodes. Previous work has demonstrated that low density-of- conventional metals were stacked on the (111) surfaces.
states (DOS) semimetals, including Bi, and Sb, can address the Further analysis based on DFT calculations were performed
metal-induced gap states (MIGS) issue for 2D TMDs, and record- with full relaxations of the atomistic structures. The interlayer
high n-type FET (nFET) performance has been reported [2-5]. distance (d) was extracted when total energy was minimized.
However, these semimetals may not be suitable for the metallic Dipole corrections to the total energy were conducted in the WF
contacts of pFET due to their relatively low work functions (WFs) calculations of heterojunctions. The interface dipole (ID) density
and hence the large energy mismatch between the WFs of these was obtained from the WF difference between WSe2 and the
semimetals and the hole affinities of 2D TMDs. An essential metallic material (ΔWF), expressed as ID density= ε0ΔWF/(ed),
pathway to barrier-free p-type contact is to search for high WF where ε0 is the vacuum permittivity, and e is the electron charge.
metallic materials with reduced or eliminated MIGS. In this work, The binding energy of interface (Eb) is the energy difference before
we report the first systematic computational study of high work- and after the formation of the heterojunctions. The total MIGS
function semimetals and van der Waals (vdW) metals that can form values were calculated by the integral of the partial local density of
barrier-free contacts for 2D pFETs. The key contribution of this states (PLDOS) of WSe2 within the bandgap. P-type (n-type)
work is four-folds: (i) This work exemplifies a wide range of bulk Schottky barrier heights, pSBH (nSBH), were the energy
topological semimetals and vdW metal materials, and their difference between the Fermi levels and the valence band
transport properties when in contact with 2D TMDs through maximum, VBM (conduction band minimum, CBM) of WSe2.
computational approaches. Monolayer WSe2 (will be referred to as Rc of the Schottky-barrier (SB) -free contacts was computed
WSe2 from now on) is selected in this study because of it relatively through an analytical model incorporated with the DFT results [2].
low hole affinity. (ii) Several high WF materials are identified for The theoretical limit was estimated through a novel multiscale
the first time as promising candidates for contacting 2D pFET, method recently developed for n-type contacts that integrates DFT
especially the topological semimetal Co3Sn2S2, and vdW metallic simulation results with tight-binding quantum transport (non-
materials 1T-TiS2. Preliminary experimental development and equilibrium Green’s function, NEGF) simulations [7]. Rc for SB-
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limited contacts were computed through the Landauer formula WF vdW and semimetal contacts, whereas opposite trends are
with considerations of both the thermionic emission and tunneling found for conventional metal contacts. Next, the dramatic
across the SB. The I-V characteristics were obtained by combining reduction of MIGS for the high-WF vdW and semimetallic
the computed Rc and the I-V for the WSe2 channel resolved by the contacts are observed which is indicated by the total MIGS states
NEGF simulation and self-consistent 2D Poisson’s equation [9]. in Fig. 7b. Note that the lower-WF termination for the same contact
Ballistic transport model was used. material (TaP(Ta) as an example) leads to stronger interface
III. RESULTS interactions and higher total MIGS as compared to the higher WF
terminations (TaP(P)), which can be attributed to either larger
A. Ab initio DFT Simulations of WSe2 P-Type Contacts electron orbital overlaps of different chemical elements, or
Three types of metallic materials are investigated as p-type increased DOS at the WSe2 VBM. In addition, different stacking
contacts to WSe2 (Fig. 2), including: (1) strategy I: 2D vdW orders (AA and AB) between the vdW contact and WSe2 has
metallic materials such as 1T-TiS2, 1H-NbS2, 1T-NbS2 and 1T'- minimal impact on the interface interaction strengths and the final
WTe2; (2) strategy II: bulk topological semimetals such as band alignments. Finally, Fig. 7c summarizes the extracted pSBH
Co3Sn2S2, TaP, and LaBi; and (3) conventional metals such as Pt, and nSBH. The pinning factors (the slope of each material group)
Pd, Au, Ag and Al as the control group. Both high-WF vdW are ~0.5 for both vdW and semimetallic contact strategies, much
metallic materials (strategy I) and high-WF bulk semimetals larger than those of conventional metal contacts (~0.05),
(strategy II) are good candidates for WSe2 p-type contact according suggesting a greatly reduced Fermi level pinning effect.
to DFT simulations. Here we take 1H-NbS2 (strategy I, WF = 6.11 Experimental results from literature [8] are also included, in good
eV), Co3Sn2S2 (strategy II WF = 5.32 eV), and Pt (conventional, agreement with simulations. All the simulated high-WF vdW
WF = 5.7 eV) as examples (Fig. 3). Because of the weak vdW materials and bulk semimetals exhibit negligible pSBHs, including
coupling at the interface between WSe2 and the vdW contact (1H- 1H-NbS2, 1T-NbS2, and 1T-TiS2 in the vdW material category, as
NbS2), and the low DOS around the Fermi level of the bulk well as Co3Sn2S2 and TaP(P) in the bulk semimetal category.
semimetal contact (Co3Sn2S2), the interactions between WSe2 and C. Experimental Characterization of Co3Sn2S2
these two contact materials are extremely weak compared to
conventional metals, leading to much smaller MIGS and less To demonstrate the experimental feasibility of the proposed
pinning effect (Fig. 4). pSBH can be completely eliminated if the contact strategies, we take Co3Sn2S2 as an example, which is
metal WF is higher than the hole affinity (4.9 eV for WSe2). The identified as the most promising candidate among all the bulk
great reduction of electronic band re-hybridizations for 1H- topological semimetals (strategy II) studied here to form barrier-
NbS2/WSe2 and Co3Sn2S2/WSe2 heterojunctions can be visualized free contact for 2D WSe2 pFET. We show that Co3Sn2S2 can be
by the color-coded band structures (Fig. 4a and b). The final Fermi experimentally synthesized through sputtering on sapphire
levels are around the VBM, indicating eliminated pSBH. As a substrates followed by a high-temperature annealing process
comparison, the band structure of high-WF conventional metal (800 C ̊ ). Cross-sectional high-resolution scanning transmission
contact such as Pt/WSe2 shows high MIGS, leading to strong Fermi electron microscope (HR-STEM), the associated energy dispersive
level pinning and large pSBH (Fig. 4c). X-ray spectroscopy (EDX), Raman spectroscopy, and X-ray
diffraction (XRD) results as shown in Fig. 8 and 9 indicate the
B. Computational Screening of P-Type Contact Materials expected chemical composition and crystalline structure.
WFs for various vdW and bulk semimetal contact materials are D. Multiscale Simulation and Device Performance Projection
computed (Fig. 5). WFs higher than 4.9 eV are suitable for p-type
contacts for WSe2, and WFs higher than 5.8 eV are good for WS2 A multiscale simulation framework is developed to project the
and MoS2. For vdW metallic materials, only single WFs are RC and device performance of the proposed p-type contact
recorded, whereas for some of the bulk semimetals, multiple WFs strategies. Three components need to be considered at the contact,
are recorded, corresponding to different surface terminations. For including the tunneling resistivity around the metal-WSe2 interface
example, to obtain a good surface contact between topological (ρt), the sheet resistance of WSe2 at the contact (RSHC), as well as
semimetal Co3Sn2S2 and WSe2, sulfur-terminated surface with the the lateral SB resistance (RSB), if any, as shown in Fig. 10. Fig. 11a
WF of 5.3eV is chosen in the DFT simulation. In another example, plot the simulated RC and transfer length LT for the high-WF vdW
tantalum-terminated TaP (denoted as TaP(Ta)) has lower surface and semimetal materials. RC of 20-100 Ω·μm and LT of 3-13 nm
WF than phosphorus-terminated TaP (TaP (P)). can be achieved depending on the quality of WSe2 when in contact
Multiple physical parameters extracted from DFT simulations with these metals. RC versus WSe2 mobility is plotted in Fig. 11b
at the contact interfaces are analyzed, offering fundamental to better display the material quality dependence. RC down to ~20
understanding about the proposed contact strategies. In Fig. 6a, Ω·μm can be achieved, approaching the quantum limit. As a
WFs of WSe2 after in contact with different types of metallic reference the best reported p-type RC value from experiment is
materials with different WFs are compared. High-WF vdW and ~0.95 kΩ·μm [10]. I-V characteristics of a double-gated WSe2
semimetal contacts induce large Fermi level shifts and bring the pFET with Co3Sn2S2 contacts (53 Ω·μm), 3nm thick HfO2 gate
WFs of the heterojunctions closer to the original WFs of the dielectrics, and 10-30 nm gate lengths (L) are simulated (Fig. 12).
metallic materials which is also close to the VBM of WSe2, while On-state current of ~2 mA/μm at VDS = -0.5V is projected.
WFs of conventional metals have less impact on the final WFs Reference: [1] S. Das, et al., Nat. Electron. 4, 786 (2021). [2] P.-C. Shen, et
which are farther away from the VBM. To characterize the al., Nature 593, 211 (2021). [3] Y. Lin, et al., IEDM, 37.2.1 (2021). [4] A.-S.
interface interactions, interlayer distances, ID densities, and Eb are Chou, et al., IEDM, 7.2.1 (2021). [5] K.P. O’Brien, et al., IEDM, 7.1.1 (2021).
[6] Y. Xing, et al. Nat. Commun. 11, 5613 (2020). [7] T. Wu, et al., Appl. Phys.
extracted, as shown in Fig. 6b,c and Fig. 7a. Interlayer distances
Lett., 121, 023507 (2022). [8] J. Jang, et al., Adv. Mater. 34, 2109899 (2022).
smaller than 3 Angstrom (Å), ID densities closer to zero, and Eb [9] Z. Dong et al., IEEE TED, 64, 622 (2017). [10] C.-C. Chiang, et al., IEEE
smaller than 50 meV/Å2 are observed for all the computed high- EDL, 43, 319 (2022).
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Fig. 1. Schematic of a monolayer Fig. 2. Strategies for p-type WSe2 contact: 2D vdW materials, 3D bulk semimetals, and conventional
WSe2 nanosheet transistor. Finding a 3D metals. The side view of atomistic structures and the differential charge density of heterojunctions
barrierless p-type contact is the goal are shown (yellow: positive, blue: negative). 3D semimetals have low MIGS due to low DOS at Fermi
of this work. level.
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Fig. 3. Cross-sectional view of simulated interface charge density and electrostatic potential profiles of heterostructures: (a) 1H-NbS2 with 1H-
WSe2 (b) Sulfur-terminated Co3Sn2S2 with 1H-WSe2 (c) Pt(111) with 1H-WSe2, each representing the 3 contact cases: 2D vdW materials, 3D
bulk semimetal and 3D conventional metals, respectively.
Fig. 4. Supercell band structure of heterostructures, VBM(green circle), CBM(brown circle), Fermi levels are located at 0 eV. (a) 1H-NbS2
with 1H-WSe2 (b) Sulfur-terminated Co3Sn2S2 with 1H-WSe2 (c) Pt(111) with 1H-WSe2. The curves are color coded acording to the origins
of the states: red color for WSe2 and grey color for the contact materials 1H-NbS2, Co3Sn2S2 and Pt.
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Fig. 5. Calculated CBMs and VBMs for TMDs and WFs of bulk semimetals and multilayer 2D vdW materials. Some semimetals have different
surface terminations: Co3Sn2S2 has 4 surfaces: 5.8eV and 5.32eV for sulfur-termination, 4.63 eV for Co3Sn termination and 4.27 eV for Co
termination. For TaP, NbP, TaAs and TaP, surfaces of non-metal elements have higher work functions and surfaces of metal elements have
lower work functions. S-terminated Co3Sn2S2 (5.32 eV), P-terminated TaP (5.4 eV), 1T-NbS2, 1T-TiS2 and 1H-NbS2 are used in subsequent
study to construct metal/WSe2 contact heterostructures.
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Fig. 6. (a) WF of WSe2 after contact, (b) interlayer distance, and (c) interlayer dipole (ID) density versus pristine metal WF. VBM of WSe2 is
marked in gray. AA, AB mean stacking of vdW metal/WSe2 heterostructures. Labels for (b, c), Fig. 7, and Fig. 11 follow the same as (a).
Red dotted line in (a) corresponds to the same WF of WSe2 after contact as the WF of pristine metal.
=============
Fig. 7. (a) Binding energy, (b) total MIGS states per unit cell, and (c) pSBH (left axis) and nSBH (right axis) of heterojunctions versus pristine
metal WF. For (c), experimental results from [8] are marked as crosses showing remarkable agreement with simulation results. The dashed lines
with slopes of 0.5 and 0.05 correspond to vdW and semimetalic contacts with weak pinning, and conventional metal with strong pinning in (c).
Fig. 8. (a) cross-sectional HR-STEM image of an experimental Fig. 9. (a) Raman and (b) XRD of the Fig. 10. Schemetic of the model
crystalline Co3Sn2S2 film obtained in this work. Inset: the experimental Co3Sn2S2 crystal. at the contact.
corresponding diffractogram. (b) EDX of the film.
=============
Fig. 11. (a) RC (left) and LT (right) versus pristine metal WF. Two cases of WSe2 Fig. 12. (a) Simulated transfer characteristics with
mobilities of 10 cm2V-1S-1 and 80 cm2V-1S-1 (linked by dotted line) under the different gate lengths, L, and VDS = -0.5 V. (b) Simulated
contact are simulated. RC for 1T-NbS2 has no mobility dependence, because it is output characteristics at L=20 nm for Co3Sn2S2/WSe2
limited by RSB in Fig. 10. (b) RC versus WSe2 mobility under the contact. Best FET.
experiment [10], theoretical limit, and RC for Si are also marked.
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