PHYSICAL REVIEW B 99, 125112 (2019)

Three-dimensional Fermi surface and electron-phonon coupling in semimetallic 1T - TiTe2

studied by angle-resolved photoemission spectroscopy
Xiao-Fang Tang,1,2,3 Yu-Xia Duan,3 Fan-Ying Wu,3 Shu-Yu Liu,3 Chen Zhang,3 Yin-Zou Zhao,3 Jiao-Jiao Song,3
Yang Luo,3 Qi-Yi Wu,3 Jun He,3 H. Y. Liu,4 Wen Xu,1,5,* and Jian-Qiao Meng3,6,†
1
Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences,
Hefei 230031, People’s Republic of China
2
University of Science and Technology of China, Hefei 230026, People’s Republic of China
3
School of Physics and Electronics, Central South University, Changsha 410083, Hunan, China
4
Beijing Academy of Quantum Information Sciences, Beijing 100085, China
5
School of Physics and Astronomy and Key Laboratory of Quantum Information of Yunnan Province,
Yunnan University, Kunming 650091, China
6
Synergetic Innovation Center for Quantum Effects and Applications (SICQEA), Hunan Normal University, Changsha 410081, China

(Received 27 August 2018; revised manuscript received 20 February 2019; published 11 March 2019)

We present an investigation of the electronic structure of 1T -TiTe2 single crystals using high-resolution
angle-resolved photoemission spectroscopy utilizing tunable photon energy excitation. The typical semimetal-
like electronic structure is observed and examined, where multiple hole pockets related to Te 5p bands and
one-electron pockets related to Ti 3d bands are populated by carriers. The obtained results reveal (i) a pronounced
three-dimensional (3D) electronic band structure of 1T -TiTe2 with typical semi-metallic features for both the Ti
3d and the Te 5p states; (ii) multiple Fermi surface sheets and complex band structure; and (iii) an obvious kink
in the dispersion at an energy of about 18 meV below the Fermi energy, which is an experimental observation
of the kink structure in 1T -TiTe2 single crystal. We find that this kink is induced by electron-phonon coupling
in the material. These important and significant findings can help us to gain an in-depth understanding of the 3D
electronic structure of semimetallic 1T -TiTe2 .

DOI: 10.1103/PhysRevB.99.125112

I. INTRODUCTION work predicts the appearance of nontrivial topological surface

The layered transition-metal dichalcogenides (TMDCs)
have a long history of research in physics and materials
science [1–4]. In recent years, this time-honored system
has received increasing attention, not only because of their
exotic properties such as charge density waves [5–7] and
superconductivity [6,8], but also because of their extremely
large and nonsaturating magnetotransport [9,10] and topo-
logical properties [11,12]. In particular, TiTe2 with struc-
tures related to the so-called 1T polytype is a very interest-
ing representative of the TMDCs. To date, TiTe2 has been
studied extensively owing to its interesting structural and
electronic properties [7,13–32]. TiTe2 has been considered
as a model material of Fermi liquid in the field of, e.g.,
high-resolution angle-resolved photoemission spectroscopy
(ARPES) [16–22]. Most recent ARPES studies have shown
that the single-layer TiTe2 sample undergoes a charge density
wave (CDW) phase transition at 92 ± 3K [7], which is not
the case for bulk TiTe2 [13–15]. Very recently, the results
obtained from both theoretical and experimental investiga-
tions show that there even exists superconductivity induced
by phonon coupling in the material [28–30]. The theoretical
* bonding, high-quality TiTe2 single crystal holds a promise
Corresponding author: wenxu_issp@aliyun.com
†
Corresponding author: jqmeng@csu.edu.cn
states caused by hydrostatic pressure and isovalent cation
substitution [31,32]. Hence, the investigation of basic elec-
tronic structure and properties of 1T -TiTe2 material is of
great importance and significance in understanding quantum
physics phenomena and in exploring potential applications in
advanced electronic and optoelectronic devices.
As we know, most of the macroscopic properties of an
electronic material are dictated by its microscopic band struc-
ture and electronic dynamics, specifically, within an electronic
energy regime of a few meV near the Fermi surface (FS). It is
therefore of great importance to reveal the topological change
of the FS since it is intimately related to low-energy electronic
and optoelectronic properties such as electronic transport,
specific heat, magnetic susceptibility, optical absorption, plas-
mon, etc. Furthermore, the shape and size of the FS can be
applied for the determination of the carrier density, carrier
type, carrier distribution, etc. From an experimental point of
view, ARPES is a very effective tool to study the electronic
structure of materials. This becomes the prime motivation for
us to study the electronic structure of 1T -TiTe2 material by
using modern techniques such as ARPES in the present study.
It should be noted that 1T -TiTe2 has a sandwichlike ma-
terial structure, where the electrons in different layers are at-
tracted by the van der Waals forces. Due to the weak interlayer
of obtaining an atomically flat and defect-free surface by

2469-9950/2019/99(12)/125112(6) 125112-1 ©2019 American Physical Society

XIAO-FANG TANG et al. PHYSICAL REVIEW B 99, 125112 (2019)

cleaving under ultrahigh vacuum. When 1T -TiTe2 is consid-

ered as a textbook Fermi-liquid material, its three-dimensional
(3D) nature of the electronic structure is often ignored. How-
ever, as a matter of fact, we know that even very anisotropic
physical systems remain residual three-dimensionality. It
has been pointed out that although the crystal structure of
1T -TiTe2 is mainly two-dimensional (2D), its electronic struc-
ture can exhibit a very strong 3D-like nature [20,23,26]. The
effects of dispersion along kz are important and should be
taken into account in analyzing and interpreting the ARPES
data. Moreover, it has been found that in 1T -TiTe2 the
electron-phonon scattering should be taken into consideration
when analyzing the quasiparticle spectral line shape of the
Ti 3d band [19,21–23]. It has been pointed out that weak
electron-phonon coupling (λ = 0.22) cannot lead to super-
conductivity or charge-density-wave instabilities, which is
common in other quasi-2D materials. The electron-phonon
coupling is therefore considered to be an indirect way to
detect and to examine topological quantum phase transitions.
However, we notice that so far the results obtained from
ARPES measurements on 1T -TiTe2 have not yet provided
direct experimental evidence about electron-phonon coupling
on the line shape of the ARPES spectrum.
In this study, we intend to measure and examine the
3D electronic structure and electron-phonon coupling in
1T -TiTe2 . Using the ARPES measurement via tunable syn-
chrotron radiation with sufficient energy and momentum res-
olution, our goal of the present study is to reveal the 3D
electronic structure of 1T -TiTe2 in different energy bands, to
observe the corresponding FS and complex band structure,
and to search for direct evidence of electron-phonon coupling
in the ARPES spectrum. In Sec. II, the samples and experi-
mental measurement using ARPES are described briefly. The
results obtained from this study are presented and discussed in
Sec. III, and the main conclusions are summarized in Sec. IV.
II. SAMPLES AND EXPERIMENTAL MEASUREMENT
In this study, high-quality 1T -TiTe2 single crystals were
grown from the elements by chemical vapor transport using
iodine as transport agent. The 1T -TiTe2 samples used in
the study were cleaved in situ. The details of the sample
preparation have been documented elsewhere [26].
For experimental measurement, high-resolution ARPES
measurements were carried out at beamline 5-4 of the Stan-
ford Synchrotron Radiation Lightsource (SSRL) using a Sci-
enta R4000 electron energy analyzer. The measurements were
carried out at a temperature of 10 K and in ultrahigh vacuum
with base pressure better than 3 × 10−11 mbar, unless noted.
In the experiments, the wide-angle kx -kz Fermi surface (FS)
mapping was measured in the photon energy range from 16
to 30 eV in steps of 1 eV with varying energy resolution
from 8 to 21 meV. Photon energies of 21 and 29 eV with
corresponding energy resolutions of 8 and 17 meV were used
for probing the kx -ky Fermi surface. Moreover, a light beam
with a photon energy of 20 eV and an energy resolution of
∼10 meV was chosen to study the Ti 3d band structure along
the high-symmetry (A)-M(L) direction.
FIG. 1. The map of a 3D Fermi surface of 1T -TiTe2 . The mea-
surements are performed in the AML plane (kx -kz ). Different values
of kz are accessed by varying the photon energy between 16 and
30 eV. The gray lines indicate the final state arc for different photon
energies. Lower left inset: a 3D Brillouin zone with high-symmetry
momentum points marked. The locations of , M, K, and M  points
are at the kz = 0 plane while the corresponding A, L, H , and L  points
are at kz = π /c plane.
III. RESULTS AND DISCUSSION
In the present study, we focus our attention mainly on
the 3D electronic structure of 1T -TiTe2 at a temperature of
100 K. The 3D electronic band structure of 1T -TiTe2 obtained
from photon-energy-dependent normal emission is shown in
Fig. 1. The measurements were performed in a section of the
high-symmetry AML plane. For experimental convenience,
the measurements were carried out with low photon energies,
which holds high momentum and energy resolution. Different
values of kz were accessed by varying the photon energy
between 16 and 30 eV and estimated on the basis of an inner
potential V0 of 14.3 eV. As can be seen from Fig. 1, all the
M(L) around the Ti 3d band and (A)-centered Te 5p bands
show very strong kz dispersion. The shape and intensity of the
most important and widely studied Ti 3d band vary markedly
with changing photon energy. We note that the local-density
approximation (LDA) calculation predicts a 3D FS consisting
of three hole pockets—two (A)-centered corrugated cylin-
ders, and a -centered lens-shaped FS [23,26]. Corrugated
cylinder features can be found from the kx -kz FS map. It
should be pointed out that in the present study we are unable
to distinguish the small lens-shaped Te 5pz Fermi pocket.
We can only see the complex FS structures around the 
point. That is mainly due to the presence of the significant
kz broadening in 1T -TiTe2 [33–35]. The strong 3D dispersion
and the limited kz resolution can result in photoemission
containing unwanted signals from the nearby photons.
In the present study, constant photon energy FS mapping
is undertaken to clarify the topological structure of the FS.
Figures 2(a) and 2(b) show the FS mapping of the 1T -TiTe2
with photon energy of 21 and 29 eV, respectively. The cor-
responding kz positions are indicated by gray lines in Fig. 1.
These two energies are chosen for one energy to probe the FS

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THREE-DIMENSIONAL FERMI SURFACE AND … PHYSICAL REVIEW B 99, 125112 (2019)

FIG. 2. Two-dimensional Fermi-surface mapping of 1T -TiTe2 in the kx -ky plane (symmetrized according to the crystal symmetry). The
maps of photoemission intensity are taken with 21 eV [in (a)] and 29 eV [in (b)] photons, respectively. In (c) and (d), the FSs near the (A)
point are treated with a minimum gradient method corresponding to (a) and (b), respectively.

near the  point and another energy to probe the FS away posed another possibility which suggests applying the ARPES
from the  point and near the M point. Superimposed on contour maps to reveal the band continuums [7].
Figs. 2(a) and 2(b) are the Brillouin zone with high-symmetry Because the FS topologies around the (A) point are com-
points as indicated. All maps exhibit a trigonal symmetry duo plex and have strong 3D characteristics, it is very important
to P3̄m1 of the 1T -type TMDCs. One can easily identify two to study the band structure at and away from the  point. Fig-
types of FS sheets: (i) hole pockets centered at the  point ures 3(a) and 3(b) show the ARPES images of photoelectron
and derived from the Te 5p bands and (ii) the Ti 3d band intensity as a function of energy and momentum for TiTe2 .
related to electron pockets centered at both the M(L) and Figures 3(c) and 3(d) are 2D second-derivative images from
M  (L  ) points. Note that the strong 3D character of the FS the original data. We note that a typical semimetal structure
can be confirmed. The intensity, shape, and size of the hole
and electron pockets are changed significantly with photon
energies: (i) for 21-eV photon energy, the spectral weight of
M(L)/M  (L  )-centered FS are high/weak, while for 29 eV it
is just the opposite; (ii) for 21 eV, the FS map shows three
high-intensity drop-shaped features around the M(L) points
and three weaker elliptic features near the M  (L  ) points. For
29 eV, the FS map shows elliptic features around all the
M(L) and M  (L  ) points; and (iii) for 21 eV, the size of the
M(L)-centered electron pockets are much larger than those
of the M  (L  )-centered ones. As for 29-eV photon energy,
the size of the M(L)-centered electron pockets is significantly
smaller than that of the M  (L  )-centered ones.
It can be found from Fig. 2 that, Consistent with previous
calculations [23,26], the structure of the -centered hole
pockets is very complex. Here we employ the minimum gra-
dient method to examine the multiple hole pockets around the
(A) point. This approach is supposed to be able to sharpen
the weak structure [36]. The results are shown in Figs. 2(c)
and 2(d), corresponding to Figs. 2(a) and 2(b), respectively.
The dashed red lines indicate the possible position of the FS.
For the cases of both 21- and 29-eV photon energies, at least
three distinct (A)-centered hole pockets can be resolved (see FIG. 3. ARPES maps around the (A) at the zone center of
Fig. S1 of the Supplemental Material [37] for more details). 1T -TiTe2 . (a), (b) ARPES maps taken along the (A) − M(L) di-
The inner hole pocket is a circle and the outer two hole rection with 17- and 21-eV photon energies. The energy resolution
pockets are hexagon. On closer inspection, some very weak is set as 8 and 10 meV, respectively. The inset red lines represent
and shapeless features can be found between adjacent hole the MDCs at Fermi energy of Ti 5p bands. The corresponding kz
pockets [see Fig. 2(c)]. The following Te 5p band structures positions are indicated by gray lines in Fig. 1. (c), (d) Measured band
also confirm this. These findings are probably due to finite structures reduced with the 2D second derivative to enhance the weak
Te kz dispersion and to limited kz resolution. However, we bands while maintaining band dispersion corresponding to (a) and
would like to mention here that the most recent study pro- (b), respectively.

125112-3
XIAO-FANG TANG et al.
FIG. 4. ARPES maps for the Ti 3d band of 1T -TiTe2 . (a) The
band structure plot along the (A)-M(L) direction with 20-eV photon
energy. The angle and energy resolution are set at 0.2◦ and ∼7 meV,
respectively. (b) The measured structure reduced with the second-
derivative method to enhance the weak bands. The red arrow marks
the kink position. (c) The measured image divided by the Fermi
distribution function to highlight the kink feature. (d) The EDCs
corresponding to (c). The red dashed line indicates the position of
the dip.
can be found in TiTe2 , namely, a single Fermi level goes
across the electron and valence-electron (or hole) bands so
that the electrons and holes coexist in the material. The light
Te 5p bands approach the (A) point and form the hole pock-
ets, whereas the shallow Ti 3d band forms an electron pocket
near the M(L) point. Figures 3(a) and 3(c), corresponding
to 17-eV photon energy which is away from the  point,
clearly show that two separated light Te 5p bands approach
the (A) point and form the hole pockets and a shallow Ti
3d band forms an electron pocket near the L point. For 21-eV
photon excitation, close to the  point, the band structures are
more complex. In Fig. 3(b), two broad Te 5p related humps
are observed. It is obvious from the illustrated momentum
distribution curve (MDC) at Fermi energy that it cannot be
fitted with a two-peak Lorentzian line shape. In Fig. 3(d),
perhaps as many as five Te 5p bands and one Ti 3d band can
be identified. These features are different from the previous
band structure calculations, which suggest three Te 5p bands
cross the Fermi level along the -M direction [23,26]. Our
results are similar to those predicted by recent articles which
pointed out the band should be continuums around the  point
[7].
Now we examine the features of the Ti 3d band. Figure 4(a)
shows the high-resolution ARPES spectra of the Ti 3d band
along the (A)-M(L) direction with 20-eV photon energy and
a scanning step size of of 2 meV. This photon energy is chosen
to obtain very narrow quasiparticle bandwidth, where its final-
state arc intersects the Fermi pocket in a nearly vertical way
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PHYSICAL REVIEW B 99, 125112 (2019)
(see Fig. 1). As been discussed previously [16–22], the MDCs
of the shallowed Ti 3d band can no longer be fitted with
the Lorentzian line shapes. However, the energy distribution
curve (EDC) line-shape fitting is also not a good method to
obtain the energy dispersion, because only the EDCs very
close to the Fermi momentum can be well fitted [38,39]
(see Fig. S2 of the Supplemental Material [37] for more
details). An empirical approach is used to obtain its quali-
tative dispersion. Figure 4(b) shows the EDC band, which
is extracted by taking the second derivative of the original
ARPES data [Fig. 4(a)] with respect to energy. One can see an
obvious kink in dispersion ∼18 meV below the Fermi energy,
indicated by a red arrow. The original data [Fig. 4(a)] is
divided by the Fermi distribution function to visually inspect
the kink. A famous double-peak (peak-dip-hump) feature can
be observed in Fig. 4(d), which can often be observed in
other materials [40–43], but here we have an experimental
observation of a kink structure in 1T -TiTe2 . However, the
kink structure is widespread in other materials such as Bi
(1000) surfaces [40,41], high-Tc superconductors [42–45],
etc. The kink structure was also observed in other TMDCs
with CDW phase [6,46], but not in materials without the CDW
phase [47]. These features can be understood within a many-
body framework via considering the electron interactions with
impurities, phonons, and other electrons.
We have carefully looked through our current data with
different photon energies. Unfortunately, the data shown in
Fig. 1 was scanned in steps of 5 meV at a temperature of
100 K. In this case, it is hard to extract the accurate energy
position of the weak/small kink from the experimental data.
From a limited number of different photon energy measure-
ments [20 eV (Fig. 4), 18 eV, and 21.2 eV (see Fig. S3 of the
Supplemental Material [37] for more information)], we have
not observed any significant energy-scale change. Also, we
have carefully analyzed the obtained experimental data and
found that there is no obvious kink structure in the valence
band (Te 5p). However, we cannot rule out the possibility.
In this study, the measurements were focused mainly on the
widely studied Ti 3d band. We do not have suitable data (e.g.,
17 eV, 2 meV/step) to analyze the possible kink structure in
the valence band. Further investigation is required to address
its photon energy, bands, and temperature dependence.
After comparing the experimental results obtained from the
present photoemission measurements with those from Raman
spectroscopy [27,29,48] and specific heat [26], we believe
that the kink in the energy dispersion in TiTe2 is induced by
electron-phonon coupling. This mechanism is proposed on the
basis of the following experimental findings. (i) A mode (A1 g)
regarding electron-phonon coupling near 18 meV has been
found in previous Raman spectroscopy studies [27,29,48];
(ii) the most recent result obtained from specific heat mea-
surement indicates that the phonon effect corresponds to a
Debye energy of about 19 meV [26]; and (iii) our ARPES
results shown in Fig. 4 indicate that the kink is observed
in the low-energy regime around the Fermi level, which is
around the optic-phonon energy measured from Fermi energy
in TiTe2 .
TiTe2 has often been considered as a testing material of
Fermi-liquid electron gas. However, its 3D features of the
electronic band structures are often ignored when spectra are
THREE-DIMENSIONAL FERMI SURFACE AND …
fitted with a Fermi-liquid line shape. The experimental results
shown and discussed in this work indicate that although the
crystal structure of 1T -TiTe2 is mainly 2D-like, its electronic
band structure can display a very strong 3D-like nature,
namely, the electronic energy spectrum of 1T -TiTe2 depends
not only on the in-plane electron wave vector (kx , ky ) but also
on kz , the electron wave vector along the normal direction.
A strong dependence of the electronic energy spectrum upon
kz in 1T -TiTe2 is basically a consequence that it is with a
sandwichlike material structure in which the electrons in dif-
ferent layers are attracted by the van der Waals forces. Due to
interlayer bonding and corresponding electronic interactions,
the electronic band structure along the kz or normal direction
should be a functional form of the electronic wave vector or
momentum along this direction.
IV. CONCLUSIONS
In this work, we have investigated the low-energy elec-
tronic structure of the layered TMDCs 1T -TiTe2 single crystal
at a relatively low temperature using state-of-the-art tech-
niques such as ARPES. The major aim of this study is mea-
suring and examining the 3D features of the electronic band
structure of 1T -TiTe2 material. The main conclusions deduced
from the present study are as follows: (i) The electronic
band structure regarding both the Ti 3d and the Te 5p states
shows a strong 3D topology. This result demonstrates that
although the crystal structure of 1T -TiTe2 is mainly 2D-like,
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ACKNOWLEDGMENTS
We thank Gey-Hong Gweon for his unreserved support
and Kai Rossnagel for high-quality samples and constructive
criticism. This work was supported by the National Natural
Science Foundation of China (NSFC, Grants No. 11574402
and No. 51502351) and by the Innovation-Driven Plan in
Central South University (2016CXS032). W.X. was supported
by the NSFC (Grant No. 11574319) and the Center of Science
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