arXiv subjects

Ahmad R. T. Nugraha

Publications and source records attributed to Ahmad R. T. Nugraha.

At least 37 records · Page 2Linked to original sources

arXiv2022

Thermoelectrics properties of two-dimensional materials with combination of linear and nonlinear band structures

We investigate thermoelectric (TE) properties of two-dimensional materials possessing two Dirac bands (a Dirac band) and a nonlinear band within the three-(two-)band model using linearized Boltzmann transport theory and relaxation time approximation. In the three-band model, we find that combinations of Dirac bands with a heavy nonlinear band, either a parabolic or a pudding-mold band, does not give much difference in their TE performance. The apparent difference only occurs in the position of the nonlinear band that leads to the maximum figure of merit ($ZT$). The optimum $ZT$ of the three-band model consisting of a nonlinear band is found when the nonlinear band intersects the Dirac bands near the Fermi level. By removing the linear conduction band, or, in other words, transforming the three-band model to the two-band model, we find better TE performance in the two-band model than in the three-band model, i.e., in terms of higher $ZT$ values

cond-mat.mtrl-sci↗

arXiv2022

Enhanced thermoelectric performance by van Hove singularities in the density of states of type-II nodal-line semimetals

The effects of the unique density of states (DOS) of a topological type-II nodal-line semimetal (NLS) on its thermoelectric (TE) transport properties are investigated through a combination of semi-analytical and first-principles methods with "spinless Mg$_3$Bi$_2$" as artificial material. The DOS in such a type-II NLS possesses two van Hove singularities near the energy of the nodal line that leads to a large $S$ value compared to the normal metals. Combined with the linear band at the nodal line that gives high electrical conductivity $σ$, the type-II NLS can exhibit a relatively high TE power factor ($\text{PF}=S^2σ$) at the nodal line. In particular, we find $\text{PF} \sim 60$ $μ$W/cmK$^2$ at 300 K for the n-type Mg$_3$Bi$_2$ by considering the electron-phonon scattering, in which the relaxation time $τ$ of carriers can be expressed as $τ\propto\text{DOS}^{-1}$ for the type-II NLS. Furthermore, we optimize parameters for the TE power factor of type-II NLSs in general by adopting the two-band model with the DOS-dependent relaxation time approximation. Our results suggest the type-II NLSs as a potential class of high-performance TE materials among metals and semimetals, which are traditionally considered not good TE materials compared to semiconductors.

cond-mat.mtrl-sci↗

arXiv2020

Anomalous Phonon-mode Dependence in Polarized Raman Spectroscopy of Topological Weyl Semimetal TaP

Topological Weyl semimetals (WSMs) have attracted widespread interests due to the chiral Weyl fermions and surface Fermi arcs that enable unique optical and transport phenomena. In this work, we present angle-resolved Raman spectroscopy of TaP, a prototypical noncentrosymmetric WSM, for five excitation wavelengths ranging from 364 to 785 nm. The Raman active modes, $A_1$, $B_1^1$, and $B_1^2$ modes, exhibit two main unique features beyond the conventional Raman theory. First, the relative intensities of Raman active modes change as a function of the excitation wavelength. Second, angle-resolved polarized Raman spectra show systematic deviation from the Raman tensor theory. In particular, the $B_1^1$ mode is absent for 633 nm excitation, whereas the $B_1^2$ mode shows an unusual two-fold symmetry instead of a four-fold symmetry for 488, 532, and 633 nm excitations. These unconventional phenomena are attributed to the interference effect in the Raman process owing to the existence of multiple carrier pockets with almost the same energy but different symmetries.

cond-mat.mtrl-sci↗

arXiv2019

Intersubband plasmon excitations in doped carbon nanotubes

We theoretically investigate intersubband plasmon excitations in doped single wall carbon nanotubes (SWNTs) by examining the dependence of plasmon frequency on the nanotube diameter, chirality, and Fermi energy. The intersubband plasmons can be excited by light with polarization perpendicular to the nanotube axis and thus the plasmon excitations corresponds to optical transitions between the two different subbands, which are sensitive to the Fermi energy. In every SWNT, this mechanism leads to the emergence of the optical absorption peak at the plasmon frequency for a given Fermi energy, $E_F$. The plasmon frequencies calculated for many SWNTs with diameter $d_t < 2$ nm exhibit a dependence on $(1/d_t)^{0.7}$ and the frequencies are further affected by Fermi energy as $E_F^{0.25}$. With this knowledge, it is possible to develop a map of intersubband plasmon excitations in doped SWNTs that could be useful to quickly estimate the doping level and also be an alternative way to characterize nanotube chirality.

cond-mat.mes-hall↗

arXiv2018

Thermoelectric properties of two-dimensional Dirac materials

We performed Boltzmann transport calculation to obtain the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and thermoelectric figure of merit (ZT) for Dirac systems. We found an enhancement of ZT due to the gap opening. When the phonon thermal conductivity is small enough, the optimum ZT in gapped Dirac system can be larger than 1, which is preferable for thermoelectric applications.

cond-mat.mes-hall↗

arXiv2018

Universal curve of optimum thermoelectric figures of merit for bulk and low-dimensional semiconductors

Analytical formulas for thermoelectric figure of merit and power factor are derived based on the one-band model. We find that there is a direct relationship between the optimum figures of merit and the optimum power factors of semiconductors despite of the fact that the two quantities are generally given by different values of chemical potentials. By introducing a dimensionless parameter consisting of optimum power factor and lattice thermal conductivity (without electronic thermal conductivity), it is possible to unify optimum figures of merit of both bulk and low-dimensional semiconductors into a single universal curve that covers lots of materials with different dimensionalities.

cond-mat.mtrl-sci↗

arXiv2017

Two-dimensional MoS$_2$ electromechanical actuators

We investigate electromechanical properties of two-dimensional MoS$_2$ monolayers in the 1H, 1T, and 1T$^\prime$ structures as a function of charge doping by using density functional theory. We find isotropic elastic moduli in the 1H and 1T structures, while the 1T$^\prime$ structure exhibits an anisotropic elastic modulus. Moreover, the 1T structure is shown to have a negative Poisson's ratio, while Poisson's ratios of the 1H and 1T$^\prime$ are positive. By charge doping, the monolayer MoS$_2$ shows a reversibly strain and work density per cycle ranging from -0.68% to 2.67% and from 4.4 to 36.9 MJ/m$^3$, respectively, making them suitable for applications in electromechanical actuators. Stress generated is also examined in this work and we find that 1T and 1T$^\prime$ MoS$_2$ monolayers relatively have better performance than 1H MoS$_2$ monolayer. We argue that such excellent electromechanical performance originate from the electrical conductivity of the metallic 1T and semimetallic 1T$^\prime$ structures high Young's modulus of about $150-200$ GPa.

cond-mat.mtrl-sci↗

arXiv2017

Three-dimensional carbon Archimedean lattices for high-performance electromechanical actuators

We propose three-dimensional carbon (3D-C) structures based on the Archimedean lattices (ALs) by combining $sp^2$ bonding in the polygon edges and $sp^3$ bonding in the polygon vertices. By first-principles calculations, four types of 3D-C ALs: (4, $8^2$), (3, $12^2$), ($6^3$), and ($4^4$) 3D-Cs are predicted to be stable both dynamically and mechanically among 11 possible ALs. Depending on the index of ALs, the 3D-C ALs show distinctive electronic properties: the (4, $8^2$) 3D-C is an indirect bandgap semiconductor, the (3, $12^2$) 3D-C is semimetal, while the ($6^3$) and ($4^4$) 3D-Cs are metals. Considering the structural deformation due to the changes in their electronic energy bands, we discuss the electromechanical properties of the 3D-C ALs as a function of charge doping. We find a semiconductor-to-metal and semimetallic-to-semiconductor transitions in the (4, $8^2$) and (3, $12^2$) 3D-Cs as a function of charge doping, respectively. Moreover, the (3, $12^2$) 3D-C exhibits a $sp^2$-$sp^3$ phase transformation at high charge doping, which leads to a huge 30% irreversible strain, while the reversible strain in the (4, $8^2$) 3D-C is up to 9%, and thus they are quite promising for electromechanical actuators.

cond-mat.mtrl-sci↗

arXiv2017

Two-dimensional InSe as a potential thermoelectric material

Thermoelectric properties of monolayer indium selenide (InSe) are investigated by using Boltzman transport theory and first-principles calculations as a function of Fermi energy and crystal orientation. We find that the maximum power factor of p-type (n-type) monolayer InSe can be as large as 0.049 (0.043) W/K$^2$m at 300 K in the armchair direction. The excellent thermoelectric performance of monolayer InSe is attributed to both of its Seebeck coefficient and electrical conductivity. The large Seebeck coefficient originates from the moderate (about 2 eV) band gap of monolayer InSe as an indirect gap semiconductor, while its large electrical conductivity is due to its unique two-dimensional density of states (DOS), which consists of an almost constant DOS near the conduction band bottom and a sharp peak near the valence band top.

cond-mat.mtrl-sci↗

arXiv2017

Negative refraction in Weyl semimetals

We theoretically propose that Weyl semimetals may exhibit negative refraction at some frequencies close to the plasmon frequency, allowing transverse magnetic (TM) electromagnetic waves with frequencies smaller than the plasmon frequency to propagate in the Weyl semimetals. The idea is justified by the calculation of reflection spectra, in which \textit{negative} refractive index at such frequencies gives physically correct spectra. In this case, a TM electromagnetic wave incident to the surface of the Weyl semimetal will be bent with a negative angle of refraction. We argue that the negative refractive index at the specified frequencies of the electromagnetic wave is required to conserve the energy of the wave, in which the incident energy should propagate away from the point of incidence.

physics.optics↗

arXiv2017

Charge-induced electrochemical actuation of armchair carbon nanotube bundles

The effects of charge doping on the structural deformation and on the electronic structure of armchair single wall carbon nanotube (SWNT) bundles are investigated through first-principles calculations. In particular, we select a (6; 6) SWNT as an example and we calculate a mechanical deformation in the SWNT bundles as a function of gate voltage, which could serve as a basis of the electromechanical actuators in an artificial muscle. We find that the magnitudes of the actuation responses such as strain and stress of the (6; 6) SWNT bundle in the case of hole doping are substantially larger than those of electron doping. The (6; 6) SWNT bundle also exhibits a low-symmetry and opens an energy band gap of about 0.41 eV around the charge neutral condition, which allows a semiconductor-to-metal transition in the electron-doping regime when the relative shift of the Fermi energy goes up to 0.60 eV, above which the Young modulus increases.

cond-mat.mtrl-sci↗

arXiv2016

Selective coherent phonon mode generation in single wall carbon nanotubes

The pulse-train technique within ultrafast pump-probe spectroscopy is theoretically investigated to enhance a specific coherent phonon mode while suppressing the other phonon modes generated in single wall carbon nanotubes (SWNTs). In particular, we focus on the selectivity of the radial breathing mode (RBM) and the G-band for a given SWNT. We find that if the repetition period of the pulse train matches with integer multiple of the RBM phonon period, the RBM amplitude could be kept while the amplitudes of the other modes are suppressed. As for the G-band, when we apply a repetition period of half-integer multiple of the RBM period, the RBM could be suppressed because of destructive interference, while the G-band still survives. It is also possible to keep the G-band and suppress the RBM by applying a repetition period that matches with integer multiple of the G-band phonon period. However, in this case we have to use a large number of laser pulses having a property of "magic ratio" of the G-band and RBM periods.

cond-mat.mes-hall↗

arXiv2016

Phonon-assisted indirect transitions in angle-resolved photoemission spectra of graphite and graphene

Indirect transitions of electrons in graphene and graphite are investigated by means of angle-resolved photoemission spectroscopy (ARPES) with several different incident photon energies and light polarizations. The theoretical calculations of the indirect transition for graphene and graphite are compared with the experimental measurements for highly-oriented pyrolytic graphite and a single-crystal of graphite. The dispersion relations for the transverse optical (TO) and the out-of-plane longitudinal acoustic (ZA) phonon modes of graphite and the TO phonon mode of graphene can be extracted from the inelastic ARPES intensity. We find that the TO phonon mode for $k$ points along the $Γ$-$K$ and $K$-$M$-$K'$ directions in the Brillouin zone can be observed in the ARPES spectra of graphite and graphene by using a photon energy of about 11.1 eV. The relevant mechanism in the ARPES process for this case is the resonant indirect transition. On the other hand, the ZA phonon mode of graphite can be observed by using a photon energy of about 6.3 eV through a nonresonant indirect transition, while the ZA phonon mode of graphene within the same mechanism should not be observed.

cond-mat.mtrl-sci↗

arXiv2016

Broadband Transverse Electric Surface Wave in Silicene

Transverse electric (TE) surface wave in silicine is theoretically investigated. The TE surface wave in silicene is found to exhibit better characteristics compared with that in graphene, in terms of a broader frequency range and more confinement to the surface which originate from the buckled structure of silicene. We found that even undoped silicene can support the TE surface wave. We expect to obtain the similar characteristics of the TE surface wave in other two-dimensional materials that have slightly buckled honeycomb lattice.

cond-mat.mes-hall↗

arXiv2016

Quantum effects in the thermoelectric power factor of low-dimensional semiconductors

We theoretically investigate the interplay between the confinement length $L$ and the thermal de Broglie wavelength $Λ$ to optimize the thermoelectric power factor of semiconducting materials. An analytical formula for the power factor is derived based on the one-band model assuming nondegenerate semiconductors to describe quantum effects on the power factor of the low dimensional semiconductors. The power factor is enhanced for one- and two-dimensional semiconductors when $L$ is smaller than $Λ$ of the semiconductors. In this case, the low-dimensional semiconductors having $L$ smaller than their $Λ$ will give a better thermoelectric performance compared to their bulk counterpart. On the other hand, when $L$ is larger than $Λ$, bulk semiconductors may give a higher power factor compared to the lower dimensional ones.

cond-mat.mes-hall↗

arXiv2016

Fermi energy dependence of first- and second-order Raman spectra in graphene: Kohn anomaly and quantum interference effect

Intensity of the first- and the second-order Raman spectra are calculated as a function of the Fermi energy. We show that the Kohn anomaly effect, i.e., phonon frequency renormalization, in the first-order Raman spectra originates from the phonon renormalization by the interband electron-hole excitation, whereas in the second-order Raman spectra, a competition between the interband and intraband electron-hole excitations takes place. By this calculation, we confirm the presence of different dispersive behaviors of the Raman peak frequency as a function of the Fermi energy for the first- and the second-order Raman spectra, as observed in experiments. Moreover, the calculated results of the Raman intensity sensitively depend on the Fermi energy for both the first- and the second-order Raman spectra. These results thus also show the importance of quantum interference effect phenomena.

cond-mat.mes-hall↗

arXiv2015

Diameter dependence of thermoelectric power of semiconducting carbon nanotubes

We calculate the thermoelectric power (or thermopower) of many semiconducting single wall carbon nanotubes (s-SWNTs) within a diameter range 0.5-1.5 nm by using the Boltzmann transport formalism combined with an extended tight-binding model. We find that the thermopower of s-SWNTs increases as the tube diameter decreases. For some s-SWNTs with diameters less than 0.6 nm, the thermopower can reach a value larger than 2000 μV/K at room temperature, which is about 6 to 10 times larger than that found in commonly used thermoelectric materials. The large thermopower values may be attributed to the one-dimensionality of the nanotubes and to the presence of large band gaps of the small-diameter s-SWNTs. We derive an analytical formula to reproduce the numerical calculation of the thermopower and we find that the thermopower of a given s-SWNT is directly related with its band gap. The formula also explains the shape of the thermopower as a function of tube diameter, which looks similar to the shape of the so-called Kataura plot of the band gap dependence on tube diameter.

cond-mat.mes-hall↗

arXiv2014

Breit-Wigner-Fano lineshapes in Raman spectra of graphene

Excitation of electron-hole pairs in the vicinity of the Dirac cone by the Coulomb interaction gives rise to an asymmetric Breit-Wigner-Fano lineshape in the phonon Raman spectra in graphene. This asymmetric lineshape appears due to the interference effect between the phonon spectra and the electron-hole pair excitation spectra. The calculated Breit-Wigner-Fano asymmetric factor 1/qBWF as a function of the Fermi energy shows a V-shaped curve with a minimum value at the charge neutrality point and gives good agreement with the experimental result.

cond-mat.mes-hall↗