Related papers: Evidence for hard and soft substructures in thermo…
Low dimensional materials provide the possibility of improved thermoelectric performance due to the additional length scale degree of freedom for engineering their electronic and thermal properties. As a result of suppressed phonon…
We report calculations of the electronic structure, vibrational properties and transport for the p-type semiconductors, SrAg$Ch$F ($Ch$=S, Se and Te). We find soft phonons with low frequency optical branches intersecting the acoustic modes…
Topological materials are often associated with exceptional thermoelectric properties. Orthorhombic BaMnSb2 is a topological semimetal consisting of alternating layers of Ba, Sb, and MnSb. A recent experiment demonstrates that BaMnSb2 has a…
At room temperature, PbTe and SnTe are efficient thermoelectrics with a cubic structure. At low temperature, SnTe undergoes a ferroelectric transition with a critical temperature strongly dependent on the hole concentration, while PbTe is…
The microscopic arrangement of atoms and molecules is the determining factor in how materials behave and perform. Beyond the long-range periodicity, the local disorder with local structures deviating from the average lattice structure plays…
We calculate the lattice thermal conductivities of the pyrite-type ZnSe2 at pressures of 0 and 10 GPa using the linearized phonon Boltzmann transport equation. We obtain a very low value [0.69 W/(mK) at room temperature at 0 GPa],…
Superatomic compounds, composed of atomic clusters interwoven by weak chemical bonds exhibit large anharmonicity vibrations, are excellent candidates for ultralow thermal conductivity (\k{appa}) materials. However, growing bulk superatomic…
One of the key issues in the physics of topological insulators is whether the topologically non-trivial properties survive at finite temperatures and, if so, whether they disappear only at the temperature of topological gap closing. Here,…
We perform a systematic \textit{ab initio} density functional study of the superconductivity, electronic and phononic band structures, electron-phonon coupling and elastic constants of all four possible structures of niobium nitride…
The domain structure of a MnSb$_2$Te$_4$ single crystal with a Curie temperature $T_C \approx 45~K$ was studied using the high-resolution Bitter decoration technique. Magnetotransport measurements confirm a soft ferromagnetic ordering with…
Interfacial superconductivity (IS) has been a topic of intense interest in the condensed matter physics, due to its unique properties and exotic photoelectrical performance. However, there are few reports about IS systems consisting of two…
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…
The lattice thermal conductivity and thermal transport properties of 2D $\alpha$-selenene are investigated based on the first-principles calculations. The isotropic in-plane thermal conductivity is as low as 3.04 W m$^{-1}$ K$^{-1}$ at room…
Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…
Understanding the microscopic processes affecting the bulk thermal conductivity is crucial to develop more efficient thermoelectric materials. PbTe is currently one of the leading thermoelectric materials, largely thanks to its low thermal…
Understanding the fundamental link between structure and functionalization is crucial for the design and optimization of functional materials, since different structural configurations could trigger materials to demonstrate diverse…
Different two-dimensional materials, when combined together to form heterostructures, can exhibit exciting properties that do not exist in individual components. Therefore, intensive research efforts have been devoted to their fabrication…
PbTaSe2 is a non-centrosymmetric topological semimetal. In this work we have explored the structural, elastic, mechanical, bonding, electronic, acoustic, thermal, and optical properties of PbTaSe2. The electronic bond structure calculations…
The mechanical behavior of two-dimensional (2D) materials across 2D phase changes is unknown, and the finite temperature ($T$) elasticity of paradigmatic SnSe monolayers -- ferroelectric 2D materials turning paraelectric as their unit cell…
The quest to improve the thermoelectric figure of merit has mainly followed the roadmap of lowering the thermal conductivity while keeping unaltered the power factor of the material. Ideally an electron-crystal phonon-glass system is…