Nano-Electronic Simulation Software

(NESS): a Flexible Nano-TCAD Concept

Tapas Dutta, Cristina Medina-Bailon, Ali Rezaei, Daniel
Nagy, Fikru Adamu-Lema, Nikolas Xeni, Yassine Abourring,
Naveen Kumar, Asen Asenov and Vihar P. Georgiev

University of Glasgow, School of Engineering, Rankine Building,

Oakfield Avenue, Glasgow, United Kingdom

September 2021
1
 Outline
1. Introduction
2. NESS Schematic Flowchart and Modules:
2.1. Structure Generator
2.2. Effective Mass Extractor
2.3. Drift-Diffusion Solver
2.4. Kubo-Greenwood Solver
2.5. Coupled Mode-space NEGF Solver
3. Examples
4. Conclusions
2
 1. Introduction

§ Device Scaling:
§ Better performance
§ Larger integration
§ Lower power
consumption
§ Lower cost

§ Traditional MOSFETs undergo different problems with scaling: short-channel effects,

mobility reduction, leakage current, degradation of the ION/IOFF, or variability issues.
3
 1. Introduction
Simulation framework:

§ Mimics electronic behaviour of improved

and conventional device architectures
within the nanometric regime.

§ Selects adequate simulation approach:

§ Accurate description of the physical
processes → ↑ Computational time
§ ↓ Computational time → Simpler
solvers are good enough?

4
 2. NESS: Schematic
Flowchart

§ NESS: Nano-Electronic
Simulation Software

§ High degree of parallelism

(MPI)

§ Open-ended simulation
environment

5
C. Medina-Bailon et al., Micromachines, 12(6), 2021
 2.1. NESS Modules:
Structure Generator
Different Cross-Section shapes + Variability sources: Random Discrete Dopants (RDD),
Line Edge Roughness (LER), and Metal Gate Granularity (MGG)
Auto-correlation function
𝐶 𝑟 = < ∆ 𝑟! ∆ 𝑟 + 𝑟! >
= ∆#" 𝑒 $ #%/'!

Voronoi diagram:
each grain has different
work-functions

A rejection scheme considering the

atomic arrangement
è The number of dopants is
Schematic of the elliptical Si NW FETs followed by Poisson distribution.
6
J. Lee et al., Micromachines, 9(12), 2018
 2.2. NESS Modules:
Effective Mass Extractor

§ Effective masses depend strongly on the confinement and

orientation of the nanostructures
§ An automated routine to extract effective masses
§ Methodology:
§ Compute the quantisation energy
§ Calculate the effective masses (my and mz) assuming the Structure: circular GAA nanowire (D=5 nm)
lowest 2 subbands using Newton-Raphson method for Tight Binding parameters: Boykin et al.,
each valley
Phys. Rev. B, 2004

Badami et al., Applied Sciences, 9(9), 2019 7

 2.3. NESS Modules:
Drift-Diffusion
§ This classical 3D Drift-Diffusion: Scharfetter-Gummel
discretisation with Bernoulli functions
§ Mobility models included:
§ Constant mobility
§ Doping dependence: Masetti model [1]
§ Vertical electric field dependence: Yamaguchi
model [2]
§ Longitudinal electric field dependence: Caughey-
Thomas model [3]
§ DD Potential profile and charge density could be used
as initial guesses for the Poisson-NEGF Solver
§ 4x4 nm2 square NWFET
§ LG = 10 nm
§ VDS = 0.6 V
§ ND = 1020 cm-3 8
 2.3. NESS Modules:
QC-Drift-Diffusion
§ Quantum Corrected Drift-Diffusion:
§ Self-consistent solution of 2D Schrödinger - 3D
Poisson equations
§ The 3D quantum charge (nQ) is calculated using
top of the barrier approach
§ nQ is used to calculate a quantum correction term
(ψc) → Constant during the iterations
§ ψc is then used to generate a corrected potential
to be injected into the CCE
§ Without any fitting parameters unlike the density
gradient or the effective potential methods

9
 2.4. NESS Modules:
Kubo-Greenwood
§ Scattering rates Γi:
§ Directly derived from Fermi Golden
Rule
§ Accounts for the 1D Multi-Subband
effects:
§ Acoustic Phonon
§ Optical Phonon
§ Surface Roughness
§ Ionized Impurity
§ Alloy
C. Medina-Bailon et al., Materials, 2019 10
 2.5. NESS Modules:
NEGF
§ Poisson-NEGF solver within coupled mode-space
representation
§ Effective mass (EM) and six-band k.p Hamiltonians
implemented
§ Acoustic and optical phonons: Self-consistent Born
approx. (SCBA), so far, within EM approx.
§ Efficiently parallelised using MPI
§ Variability sources, such RDD and LER, are easily
handled by NESS
§ 2D structures (DG-FETs) with periodicity in one-
direction can be also simulated

11
S. Berrada et al., J. Comput. Elec, 19, 1031,2020
 -0.4
-2 -1 0 1 2 -1 -0.5 0 0.5 1
k x (1/a)
2.5. NESS Modules:
k x (1/a) Fig. 3. Simulated ON-state current-spectra of the Si-InAs nanowire
in Fig. 1, with uniform doping concentrations. The pink dashed-lines

NEGF with B-B Tunnelling

Fig. 2. Comparison of the conduction (CB) and valence (VB) full-band
structure with their corresponding fitted effective mass (EMA) band structure the highest valence and lowest conduction subbands. Notice that the
of (a) InAs and (b) Si, respectively. The crystalographic direction is !111". The is mainly happening between the i-Si and InAs regions.
full-band structures have been computed with the atomistic OMEN tool. In
case of the EMA-CB of InAs, band non-parabolicity corrections are included.
§ Band-To-Band Tunneling -> Flietner model tool OMEN [8], based on the sp3 d5 s∗ tight-binding m
For the InAs nanowire the masses are mc = (0.0
Following, the quantum transport problem for electrons and 0.22m0, 0.22m0 ) and mv = (0.072m0, 0.26m0, 0.2
holes is independently solved within the EMA, by using the In case of Si, mc = (0.45m0 , 0.27m0 , 0.27m0 ) and
NEGF technique in mode-space representation and coupled (0.11m0 , 1.44m0, 1.44m0 ). The full-band structure o
self consistently to the Poisson equation. The total carrier InAs and Si nanowires are plotted in Fig. 2(a) and Fig
density determines the new potential. Once the convergence is respectively. Both were computed with the atomisti
reached, the valence and conduction bands are bridged through OMEN. The dashed-blue lines are the fitted parabolic
the two-band model of the imaginary dispersion proposed by structure. Notice that in the case of the InAs the band
Flietner and the BTBT current is computed by solving the parabolicity corrections are also taken into account.
following envelope equation, First, we have simulated a Si-InAs nanowire TFET
!2 ∂ 2 χ Eg (E − Uc )(E − Uv ) uniform doping at source and drain. Fig. 3 shows the
− = #2 χ state current spectrum computed with the EMA-Flietner
2m0 ∂x2
!" "
m0 m0
mc (E − Uc ) − mv (E − Uv ) NEGF scheme introduced here. As observed, the short
= F (E, Uc , Uv )χ, (4) tunneling path, the highest the current spectrum.
12
Moreov
Carrillo-Nunez et al, IEEE EDL,
BTBT39, 2018happens between the i-Si and InAs. The
mainly
 3. Examples:
Variability Using NEGF
Impact of random distributed dopants (RDD) in TFETs: Si-InAs, d = 3.5 nm.
The RDD is only considered in the InAs region (the dominant region for the BTBT)

Si

VGS = -0.8 V

Carrillo-Nunez et al, IEEE EDL, 39, 2018 13

 3. Examples:
Variability Using NEGF

14
C. Medina-Bailon et al., Micromachines, 12(6), 680, 2021
 3. Examples:
Variability Using NEGF
(a) (b)

Bias = 0.29V
3nm 3nm
RDD Region

105
7
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(a) (b) (c)

8
12 RTD device
(c) (d)

Bias = 0.29V
without RDD Bias = 0.29V
Transmission T(E)

10 6 Bias = 0.31V
Current (A/cm )
2

Bias = 0.31V
8
2 ⇥ 1018 4 ⇥ 1018 6 ⇥ 1018 8.4 ⇥ 1018
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4.9 ⇥ 1014
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4
6
1st resonant peak

Bias = 0.31V
4 Bias = 0.29V
2
2
1st valley
Bias = 0.31V
7.2 ⇥ 1011 2 ⇥ 1018 5 ⇥ 1018 8 ⇥ 1018 1 ⇥ 1019
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0 0
0 0.1 0.2 0.3 0.4 0.5 -0.4 -0.2 0 0.2 0.4 0.6 0.8
Bias (Volt) Energy (nm)

15
C. Medina-Bailon et al., Micromachines, 12(6), 680, 2021
 3. Examples:
Variability Using NEGF
RTD device with RDD No. 1 RTD device with RDD No. 2 RTD device with RDD No. 3
1075 1075 1057
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⇥10 ⇥10 ⇥10

8 12 5 1st resonant peak
Bias = 0.44V
c
10
v 4
6

Current (A/cm 2)
Current (A/cm 2)

Current (A/cm 2)
v
8
1st resonant peak 3
4 Bias = 0.26V 6
1st resonant peak
Bias = 0.33V 2
4
2
1st valley 1 1st valley
2 Bias = 0.45V
1st valley Bias = 0.34V
Bias = 0.27V (a) (b) (c)
0 0 0
0 0.1 0.2 0.3 0.4 0.5 0 0.1 0.2 0.3 0.4 0.5 0 0.1 0.2 0.3 0.4 0.5
Bias (Volt) Bias (Volt) Bias (Volt)

(d) (e) (f)

(g) (h) (i)

16
C. Medina-Bailon et al., Micromachines, 12(6), 680, 2021
 3. Examples:
NEGF Full-band k.p Method

p-type nanowire

17
H. Carrilo-Nunez et al., Nanotechnology, 32, 020001, 2020
 3. Examples:
NEGF Full-band k.p Method

Current Spectrum
in μA/eV

Local Density of State Current spectrum in presence of h-p interaction

18
H. Carrilo-Nunez et al., Nanotechnology, 32, 020001, 2020
 4. Conclusions
§ NESS (Nano-Electronic Simulation Software):

Structure Generator Effective Mass Extractor Solvers

19
 Thank you!
Vihar.Georgiev@glasgow.ac.uk
@vihardabest
https://www.gla.ac.uk/schools/engineering/staff/vihargeorgiev/
http://web.eng.gla.ac.uk/groups/devmod/

/glasgowuniversity @UofGlasgow

@UofGlasgow UofGlasgow
This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 860095