Tie-Yu Lü

Tuning the indirect-direct band gap transition of SiC, GeC and SnC monolayer in a graphene-like honeycomb structure by strain engineering: A quasiparticle GW study

We have calculated the electronic properties of graphene and SiC, GeC and SnC monolayers in a two-dimensional graphene-like honeycomb structure under various strained conditions using first principles calculations based on density functional theory and the quasiparticle GW approximation. Our results show that the indirect–direct band gap transition of group-IV carbides can be tuned by strain, which indicates a possible new route for tailoring the electronic properties of ultrathin nanofilms through strain engineering.

Robust Excitons and Trions in Monolayer MoTe2.

Molybdenum telluride (MoTe2) has emerged as a special member in the family of two-dimensional transition metal dichalcogenide semiconductors, owing to the strong spin-orbit coupling and relatively small energy gap, which offers new applications in valleytronic and excitonic devices. Here we successfully demonstrated the electrical modulation of negatively charged (X(-)), neutral (X(0)), and positively charged (X(+)) excitons in monolayer MoTe2 via photoluminescence spectroscopy. The binding energies of X(+) and X(-) were measured to be ∼24 and ∼27 meV, respectively.The exciton binding energy of monolayer MoTe2 was measured to be 0.58 ± 0.08 eV via photoluminescence excitation spectroscopy, which matches well with our calculated value of 0.64 eV.

High anisotropy of fully hydrogenated borophene

We have studied the mechanical properties and phonon dispersions of fully hydrogenated borophene (borophane) under strains by first principles calculations. Uniaxial tensile strains along the a- and b-direction, respectively, and biaxial tensile strain have been considered. Our results show that the mechanical properties and phonon stability of borophane are both highly anisotropic. The ultimate tensile strain along the a-direction is only 0.12, but it can be as large as 0.30 along the b-direction. Compared to borophene and other 2D materials (graphene, graphane, silicene, silicane, h-BN, phosphorene and MoS2), borophane presents the most remarkable anisotropy in in-plane ultimate strain, which is very important for strain engineering. Furthermore, the phonon dispersions under the three applied strains indicate that borophane can withstand up to 5% and 15% uniaxial tensile strain along the a- and b-direction, respectively, and 9% biaxial tensile strain, indicating that mechanical failure in borophane is likely to originate from phonon instability.

Excited state biexcitons in atomically thin MoSe2

The tightly bound biexcitons found in atomically thin semiconductors have very promising applications for optoelectronic and quantum devices. However, there is a discrepancy between theory and experiment regarding the fundamental structure of these biexcitons. Therefore, the exploration of a biexciton formation mechanism by further experiments is of great importance. Here, we successfully triggered the emission of biexcitons in atomically thin MoSe2, via the engineering of three critical parameters: dielectric screening, density of trions, and excitation power. The observed binding energy and formation dynamics of these biexcitons strongly support the model that the biexciton consists of a charge attached to a trion (excited state biexciton) instead of four spatially symmetric particles (ground state biexciton). More importantly, we found that the excited state biexcitons not only can exist at cryogenic temperatures but also can be triggered at room temperature in a freestanding bilayer MoSe2. The demonstrated capability of biexciton engineering in atomically thin MoSe2 provides a route for exploring fundamental many-body interactions and enabling device applications, such as bright entangled photon sources operating at room temperature.

New crystal structure prediction of fully hydrogenated borophene by first principles calculations

New crystal structures of fully hydrogenated borophene (borophane) have been predicted by first principles calculation. Comparing with the chair-like borophane (C-boropane) that has been reported in literature, we obtained four new borophane conformers with much lower total-energy. The most stable one, washboard-like borophane (W-borophane), has energy about 113.41 meV/atom lower than C-borophane. In order to explain the relative stability of different borophane conformers, the atom configuration, density of states, charge transfer, charge density distribution and defect formation energy of B-H dimer have been calculated. The results show that the charge transfer from B atoms to H atoms is crucial for the stability of borophane. In different borophane conformers, the bonding characteristics between B and H atoms are similar, but the B-B bonds in W-borophane are much stronger than that in C-borophane or other structures. In addition, we examined the dynamical stability of borophane conformers by phonon dispersions and found that the four new conformers are all dynamically stable. Finally the mechanical properties of borophane conformers along an arbitrary direction have been discussed. W-borophane possesses unique electronic structure (Dirac cone), good stability and superior mechanical properties. W-borophane has broad perspective for nano electronic device.

Band structure engineering of borophane by first principles calculations

We exploited the band structure engineering in W-borophane, the most stable conformer of the fully hydrogenated borophene in the literature, by first principles calculations. Uniaxial strains along the a and b direction, biaxial strains, shear strains, H vacancy and B–H dimer vacancy defects have been considered. Our results show that uniaxial strains along the a, b directions and biaxial strain can not open the band gap for W-borophane. However, band gap opening can be achieved by applying shear strain. The shear strain induced band gap is 53 meV when the applied shear strain is only 0.01. The band gap increases with the increasing shear strain. When the shear strain reaches 0.12, the band gap can reach up to 538 meV. Two different exchange–correlation potentials have been used to confirm the band gap opening. The excellent dynamical stability of W-borophane under shear strain has been proved by the phonon dispersion, indicating that applying shear strain is an effective and feasible approach to open the band gap for W-borophane. In addition, the Dirac cone of W-borophane is maintained well under the uniaxial and biaxial strains. In free-state, the Dirac fermions of W-borophane possess an ultrahigh Fermi velocity (2.13 × 106 m s−1) which is higher than that of graphene. It is very interesting that the Fermi velocities of W-borophane can be tuned in a wide range of values by applying uniaxial and biaxial strain.

Degenerate Effect on the Mobility of Holes in Graphane: A Study Based on Density Functional Theory Coupled with Deformation Potential Theory

The traditional deformation potential method is not able to calculate the charge mobility of heavily doped degenerate semiconductors, in which inter-band scattering is not negligible. To theoretically predict the charge mobility of such semiconductors, an improved deformation potential method is required, in which the deformation potential constant is decomposed into two parts (hydrostatic and uniaxial terms) based on k⋅p theory to incorporate the inter-band scattering between degenerate valence bands. We propose a new method to calculate the heavy- and light-hole mobilities of graphane. The proposed method produces more appropriate values than the traditional methods. Hence, the new method can be applied to other 2D materials with degenerate bands.

Thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap semiconductors SiC, GaN, and ZnO

We have investigated the thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap(n-type) semiconductors SiC, GaN, and ZnO based on first-principles calculations and Boltzmann transport theory. Our results show that the thermoelectric performance increases from 3C to 6H, 4H, and 2H structures with an increase of hexagonality for SiC. However, for GaN and ZnO, their power factors show a very weak dependence on the polytype. Detailed analysis of the thermoelectric properties with respect to temperature and carrier concentration of 4H-SiC, 2H-GaN, and 2H-ZnO shows that the figure of merit of these three compounds increases with temperature, indicating the promising potential applications of these thermoelectric materials at high temperature. The significant difference of the polytype-dependent thermoelectric properties among SiC, GaN, and ZnO might be related to the competition between covalency and ionicity in these semiconductors. Our calculations may provide a new way to enhance the thermoelectric properties of wide-band-gap semiconductors through atomic structure design, especially hexagonality design for SiC.

First principles studies on the thermoelectric properties of (SrO)m(SrTiO3)n superlattice

The electronic structures and thermoelectric properties of (SrO)m(SrTiO3)n superlattices have been investigated using first-principles calculations and the Boltzmann transport theory. Due to the much reduced dispersion along the c-axis, the thermoelectric properties for n-type superlattices are found to be highly anisotropic with the in-plane electrical conductivity with respect to relaxation time much higher than the out-of-plane one. The reduction of the in-plane Seebeck coefficient compared with SrTiO3 results in a slightly reduced power factor with respect to relaxation time for n-type doped (SrO)m(SrTiO3)n. However, both Seebeck coefficient and electrical conductivity with respect to relaxation time are relatively maintained for p-type doping, leading to a comparable power factor with respect to relaxation time. If the reduced thermal conductivity is taken into account, an improved ZT value can be expected for the (SrO)m(SrTiO3)n superlattice.