arXiv subjects

J. H. Liang

Publications and source records attributed to J. H. Liang.

18 recordsLinked to original sources

arXiv2023

A high-efficiency proton-boron fusion scheme taking into account the effects of quantum degeneracy

The proton-boron (p-$^{11}$B) reaction is regarded as the holy grail of advanced fusion fuels, since the primary reaction produces three $α$ particles with few neutrons and induced radio-activities from second order reactions. Compared to the Deuterium-Tritium reaction a much higher reaction temperature is required. Moreover, bremsstrahlung energy losses due to the high nuclear charge of boron deem it seemingly apparent than a fusion reactor based on Deuterium-Tritium plasma in equilibrium is to say the least very difficult.It is becoming more appealing to collide intense laser beams or accelerated proton beams with a boron target to produce p-$^{11}$B reactions. The fusion yield of p-$^{11}$B reactions is closely related to proton beam parameters and boron target conditions such as density, temperature, and ingredients. Quantum degeneracy will increase fusion yields by reducing the stopping power of injected protons. In this work, we suggest a high-efficiency scheme for beam-target p-$^{11}$B fusions via injecting a MeV proton beam into a highly compressed quantum degenerated boron target. Such a boron target can be achieved via quasi-isentropic compression of solid boron by using precisely shaped laser pulses. Our results indicate that for densities ranging from $10^3$ to $10^4ρ_s$, where $ρ_s$ is the density of solid boron, contributions of bound and free electrons to the stopping of protons can be completely disregarded and dramatically reduced respectively. The result is an increase in fusion yield by orders of magnitude. Furthermore, in order to achieve multiplication factor $F$ greater than one, with $F$ defined as the ratio of output fusion energy to the energy of injected protons, it is found there exits a minimum possible density of boron target, which is $2.15 \times 10^4 ρ_s$ when the kinetic energy of injected protons is $0.8$ MeV.

physics.plasm-ph↗

arXiv2017

First-principles study of the effects of electron-phonon coupling on the thermoelectric properties: a case study of SiGe compound

It is generally assumed in the thermoelectric community that the lattice thermal conductivity of a given material is independent of the electronic properties. This perspective is however questionable since the electron-phonon coupling could have certain effects on both the carrier and phonon transport, which in turn will affect the thermoelectric properties. Using SiGe compound as a prototypical example, we give an accurate prediction of the carrier relaxation time by considering scattering from all the phonon modes, as opposed to the simple deformation potential theory. It is found that the carrier relaxation time does not change much with the concentration, which is however not the case for the phonon transport where the lattice thermal conductivity can be significantly reduced by electron-phonon coupling at higher carrier concentration. As a consequence, the figure-of-merit of SiGe compound is obviously enhanced at optimized carrier concentration, and becomes more pronounced at elevated temperature.

cond-mat.mtrl-sci↗

arXiv2017

Magnetization reversal in Kagome artificial spin ice studied by first-order reversal curves

Magnetization reversal of interconnected Kagome artificial spin ice was studied by the first-order reversal curve (FORC) technique based on the magneto-optical Kerr effect and magnetoresistance measurements. The magnetization reversal exhibits a distinct six-fold symmetry with the external field orientation. When the field is parallel to one of the nano-bar branches, the domain nucleation/propagation and annihilation processes sensitively depend on the field cycling history and the maximum field applied. When the field is nearly perpendicular to one of the branches, the FORC measurement reveals the magnetic interaction between the Dirac strings and orthogonal branches during the magnetization reversal process. Our results demonstrate that the FORC approach provides a comprehensive framework for understanding the magnetic interaction in the magnetization reversal processes of spin-frustrated systems.

cond-mat.mes-hall↗

arXiv2017

First-principles study of the thermoelectric properties of Zintl compound KSnSb

The unique structure of Zintl phase makes it an ideal system to realize the concept of phonon-glass and electron-crystal in the thermoelectric community. In this work, by combining first-principles calculations and Boltzmann transport theory for both electrons and phonons, we demonstrate that the ZT value of Zintl compound KSnSb can reach ~2.6 at 800 K. Such extraordinary thermoelectric performance originates from the large Seebeck coefficient due to multi-valley band structures and particularly very small lattice thermal conductivity caused by mixed-bond characteristics.

cond-mat.mtrl-sci↗

arXiv2016

Effects of topological edge states on the thermoelectric properties of Bi nanoribbons

Using first-principles calculations combined with Boltzmann transport theory, we investigate the effects of topological edge states on the thermoelectric properties of Bi nanoribbons. It is found that there is a competition between the edge and bulk contributions to the Seebeck coefficients. However, the electronic transport of the system is dominated by the edge states because of its much larger electrical conductivity. As a consequence, a room temperature value exceeding 3.0 could be achieved for both p- and n-type systems when the relaxation time ratio between the edge and the bulk states is tuned to be 1000. Our theoretical study suggests that the utilization of topological edge states might be a promising approach to cross the threshold of the industrial application of thermoelectricity.

cond-mat.mtrl-sci↗

arXiv2016

Thermoelectric properties of graphyne from first-principles calculations

The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of γ-graphyne by performing first-principles calculations combined with Boltzmann transport theory for both electron and phonon. The carrier relaxation time is accurately evaluated from the ultra-dense electron-phonon coupling matrix elements calculated by adopting the density functional perturbation theory and Wannier interpolation, rather than the generally used deformation potential theory which only considers the electron-acoustic phonon scattering. It is found that the thermoelectric performance of γ-graphyne exhibits a strong dependence on the temperature and carrier type. At an intermediate temperature of 600 K, a maximum ZT value of 1.5 and 1.0 can be achieved for the p- and n-type systems, respectively.

cond-mat.mes-hall↗

arXiv2016

Understanding the electronic and phonon transport properties of thermoelectric material BiCuSeO: a first-principles study

Using first-principles pseudopotential method and Boltzmann transport theory, we give a comprehensive understanding of the electronic and phonon transport properties of thermoelectric material BiCuSeO. By choosing proper hybrid functional for the exchange-correlation energy, we find that the system is semiconducting with a direct band gap of ~0.8 eV, which is quite different from those obtained previously using standard functionals. Detailed analysis of a three-dimensional energy band structure indicates that there is a valley degeneracy of eight around the valence band maximum, which leads to a sharp density of states and is responsible for a large p-type Seebeck coefficient. Moreover, we find that the density of states effective masses are much larger and results in very low hole mobility of BiCuSeO. On the other hand, we find larger atomic displacement parameters for the Cu atoms, which indicates that the stronger anharmonicity of BiCuSeO may originate from the rattling behavior of Cu instead of previously believed Bi atoms.

cond-mat.mtrl-sci↗

arXiv2016

The rhombohedral Sb2Se3 is also an intrinsic topological insulator

Topological insulators are new class of quantum materials, which have insulating energy gaps in bulk, but exhibit gapless edge states or surface states that are protected by time-reversal symmetry at boundary. It was theoretically predicted and experimentally confirmed that the binary tetradymites Bi2Te3, Bi2Se3, and Sb2Te3 are three-dimensional topological insulators. In this work, we demonstrate by first-principles approach that the ignored Sb2Se3, although with relatively smaller spin-orbital coupling strength, can also exhibit topologically protected surface states with a bulk gap of 0.19 eV, as long as the van der Waals interaction is explicitly included in the calculations. Detailed analysis of the band structures of Sb2Se3 thin films indicates that the non-trivial surface state appears at a critical thickness of six quintuple layers.

cond-mat.mes-hall↗

arXiv2016

Molecular dynamics simulations of the lattice thermal conductivity of CuInTe2

The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total energy calculations. In a broad temperature range from 300 to 900 K, our simulated results agree well with those measured experimentally, as well as those obtained from phonon Boltzmann transport equation. By introducing the Cd impurity and Cu vacancy, the thermal conductivity of CuInTe2 can be effectively reduced to further enhance the thermoelectric performance of this chalcopyrite compound.

cond-mat.mtrl-sci↗

arXiv2016

High thermoelectric performance of distorted Bismuth (110) layer

The thermoelectric properties of distorted bismuth (110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons. To accurately predict the electronic and transport properties, the quasiparticle corrections with the GW approximation of many-body effects have been explicitly included. It is found that a maximum ZT value of 6.4 can be achieved for n-type system, which is essentially stemmed from the weak scattering of electrons. Moreover, we demonstrate that the distorted Bi layer remains high ZT values at relatively broad regions of both temperature and carrier concentration. Our theoretical work emphasizes that the deformation potential constant characterizing the electron-phonon scattering strength is an important paradigm for searching high thermoelectric performance materials.

cond-mat.mes-hall↗

arXiv2016

Thermal conductivities of phosphorene allotropes from first-principle calculations: a comparative study

Phosphorene has attracted tremendous interest recently due to its intriguing electronic properties. However, the thermal transport properties of phosphorene, especially for its allotropes, are still not well-understood. In this work, we calculate the thermal conductivities of five phosphorene allotropes (α-, \b{eta}-, γ-, δ- and ζ-phase) by using phonon Boltzmann transport theory combined with first-principles calculations. It is found that the α-phosphorene exhibits considerable anisotropic thermal transport, while it is less obvious in the other four phosphorene allotropes. The highest thermal conductivity is found in the \b{eta}-phosphorene, followed by δ-, γ- and ζ-phase. The much lower thermal conductivity of the ζ-phase can be attributed to its relatively complex atomic configuration. It is expected that the rich thermal transport properties of phosphorene allotropes can have potential applications in the thermoelectrics and thermal management.

cond-mat.mes-hall↗

arXiv2016

Predicting the optimized thermoelectric performance of MgAgSb

Using first-principles method and Boltzmann theory, we provide an accurate prediction of the electronic band structure and thermoelectric transport properties of alpha-MgAgSb. Our calculations demonstrate that only when an appropriate exchange-correlation functional is chosen can we correctly reproduce the semiconducting nature of this compound. By fine tuning the carrier concentration, the thermoelectric performance of alpha-MgAgSb can be significantly optimized, which exhibits a strong temperature dependence and gives a maximum ZT value of 1.7 at 550 K.

cond-mat.mtrl-sci↗

arXiv2015

High thermoelectric performance can be achieved in black phosphorus

Few-layer black phosphorus has recently emerged as a promising candidate for novel electronic and optoelectronic device. Here we demonstrate by first-principles calculations and Boltzmann theory that, black phosphorus could also have potential thermoelectric applications and a fair ZT value of 1.1 can be achieved at elevated temperature. Moreover, such value can be further increased to 5.4 by substituting P atom with Sb atom, giving nominal formula of P0.75Sb0.25. Our theoretical work suggests that high thermoelectric performance can be achieved without using complicated crystal structure or seeking for low-dimensional systems.

cond-mat.mtrl-sci↗

arXiv2015

Tuning the carrier concentration to improve the thermoelectric performance of CuInTe2 compound

The electronic and transport properties of CuInTe2 chalcopyrite are investigated using density functional calculations combined with Boltzmann theory. The band gap predicted from hybrid functional is 0.92 eV, which agrees well with experimental data and leads to relatively larger Seebeck coefficient compared with those of narrow-gap thermoelectric materials. By fine tuning the carrier concentration, the electrical conductivity and power factor of the system can be significantly optimized. Together with the inherent low thermal conductivity, the ZT values of CuInTe2 compound can be enhanced to as high as 1.72 at 850 K, which is obviously larger than those measured experimentally and suggests there is still room to improve the thermoelectric performance of this chalcopyrite compound.

cond-mat.mtrl-sci↗

arXiv2015

Graphdiyne: a two-dimensional thermoelectric material with high figure of merit

As a new carbon allotrope, the recently fabricated graphdiyne has attracted much attention due to its interesting two-dimensional character. Here we demonstrate by multiscale computations that, unlike graphene, graphdiyne has a natural band gap, and simultaneously possess high electrical conductivity, large Seebeck coefficient, and low thermal conductivity. At a carrier concentration of 2.74*10^11/cm^2 for holes and 1.62*10^11/cm^2 for electrons, the room temperature ZT value of graphdiyne can be optimized to 3.0 and 4.8, respectively, which makes it an ideal system to realize the concept of "phonon-glass and electron-crystal" in the thermoelectric community.

cond-mat.mes-hall↗

arXiv2015

Enhanced thermoelectric performance of carbon nanotubes at elevated temperature

The electronic and transport properties of (10, 0) single-walled carbon nanotube are studied by performing the first-principles calculations and semi-classical Boltzmann theory. It is found that the (10, 0) tube exhibits considerably large Seebeck coefficient and electrical conductivity which is highly desirable for good thermoelectric materials. Together with the lattice thermal conductivity predicted by non-equilibrium molecular dynamics simulations, the room temperature ZT value of (10, 0) tube is estimated to be 0.15 for p-type carriers. Moreover, the ZT value exhibits strong temperature dependence and can be reached to 0.77 at 1000 K. Such ZT value can be further enhanced to as high as 1.7 by isotope substitution and chemisorptions of hydrogen on the tube.

cond-mat.mes-hall↗

arXiv2014

Phosphorene nanoribbon as a promising candidate for thermoelectric applications

In this work, the electronic properties of phosphorene nanoribbons with different width and edge configurations are studied by using density functional theory. It is found that the armchair phosphorene nanoribbons are semiconducting while the zigzag nanoribbons are metallic. The band gaps of armchair nanoribbons decrease monotonically with increasing ribbon width. By passivating the edge phosphorus atoms with hydrogen, the zigzag series also become semiconducting, while the armchair series exhibit a larger band gap than their pristine counterpart. The electronic transport properties of these phosphorene nanoribbons are then investigated using Boltzmann theory and relaxation time approximation. We find that all the semiconducting nanoribbons exhibit very large values of Seebeck coefficient and can be further enhanced by hydrogen passivation at the edge. Taking armchair nanoribbon with width N=7 as an example, we calculate the lattice thermal conductivity with the help of phonon Boltzmann transport equation. Due to significantly enhanced Seebeck coefficient and decreased thermal conductivity, the phosphorene nanoribbon exhibit a very high figure of merit (ZT value) of 4.0 at room temperature, which suggests its appealing thermoelectric applications.

cond-mat.mes-hall↗

arXiv2014

Effects of van der Waals interactions and quasiparticle corrections on the electronic and transport properties of Bi2Te3

We present a theoretical study of the structural, electronic and transport properties of bulk Bi2Te3 within density functional theory taking into account the van der Waals interactions (vdW) and the quasiparticle self-energy corrections. It is found that the optB86b-vdW functional can well reproduce the experimental lattice constants and interlayer distances for Bi2Te3. Based on the fully optimized structure, the band structure of Bi2Te3 is obtained from first-principles calculations with the GW approximation and the Wannier function interpolation method. The global band extrema are found to be off the high-symmetry lines, and the real energy band calculated is in good agreement with that measured experimentally. In combination with the Boltzmann theory, the GW calculations also give accurate prediction of the transport properties, and the calculated thermoelectric coefficients of Bi2Te3 almost coincide with the experimental data.

cond-mat.mtrl-sci↗