The lattice thermal conductivity (LTC) of ${\mathrm{ZrSe}}_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation (BTE). In this approach, the phonon quasiparticle picture of each normal mode can be obtained directly by the velocity autocorrelation function and its power spectrum projected in $q$ space. By employing the retarded one phonon Green's function method, the phonon quasiparticle frequency and lifetime of each independent normal mode are effectively determined. On-the-fly machine learning force fields combine the precision of quantum mechanics and the scale of classical MD to analyze sizable supercells with long-wavelength phonons. This yields accurate LTC by using sufficient $q$ samples in the Brillouin zone, which cannot be achieved at the ab initio molecular dynamics scale. The convergent LTC tensor of bulk and monolayer ${\mathrm{ZrSe}}_2$ decays faster with increasing temperature than the well-known $\frac{1}{T}$ scale, which is typically observed when considering only three phonon scattering. The phonon lifetime and mean free path exhibit significant dependence on temperature. MD simulations encompass all orders of anharmonic effects, thereby enabling an accurate description of anharmonic interactions between phonons at finite temperatures. Moreover, this approach respects the contribution of each normal mode to the LTC based on the BTE, which facilitates the quantitative analysis of phonon anharmonic properties and the role of specific normal modes.

We investigated the structural stability of SnSe from 0 to 800 K by the phonon quasiparticle approach combining first-principles molecular-dynamics (MD) simulations and lattice dynamics. At high temperature, we witness the dynamic stability of the $Cmcm$ phase and reveal the coupling of the polarization of phonon modes and the phase transition between the $Cmcm$ and $Pnma$ phases. Specifically, in real space, the probability distribution of atomic displacements from first-principles MD simulations successfully captures the structural instability at low temperature and the structural stability at high temperature for $Cmcm$ SnSe. An analysis of phonon power spectra of several modes also delivers the dynamic stabilization of $Cmcm$ at high temperature. Particularly, the soft modes of the $Y_1$ mode at the $\mathbf{q}=Y(\frac{1}{2},\frac{1}{2},0$) point and the ${\mathrm{\Gamma }}_1$ mode at the $\mathbf{q}=\mathrm{\Gamma }(0,0,0)$ point of the $Cmcm$ phase in the harmonic approximation become relatively rigid at elevated temperature, in agreement with experimental and previous theoretical results. The calculated anharmonic phonon dispersions and density of states are strongly temperature-dependent, and some phonon modes adopt giant frequency shifts. These aspects demonstrate the heavy anharmonicity in SnSe. At low temperature, the transition from the $Cmcm$ to the $Pnma$ phase induces a symmetry breaking of structure. Consequently, the degeneracy of associated electronic states (mainly $p$ states) is lifted, thus lowering the energy of the $Pnma$ phase.

Aluminum nitride (AlN) films were grown on the m-plane sapphire by high-temperature hydride vapor phase epitaxy (HVPE). The effect of high-temperature nitridation on the quality of AlN film was studied. The high-temperature nitridation is favorable for the formation of semi-polar single (10$\overline{1}$3) orientation AlN film, the quality of which shows strong dependence on the nitridation temperature. The full width at half maximum of X-ray diffraction for (10$\overline{1}$3) AlN film was only 0.343° at the optimum nitridation temperature of 1300 °C. It is found that the nano-holes were formed on the surface of substrates by the decomposition of sapphire in the process of high-temperature nitridation, which is closely related to the quality improvement of AlN. At the critical nitridation temperature of 1300 °C, the average size of the nano-holes is about 70 nm, which is in favor of promoting the rapid coalescence of AlN micro-grains in the early stages. However, the size of nano-holes will be enlarged with the further increase of nitridation temperature, which begins to play a negative role in the coalescence of AlN grains. As a result, the grain size will be increased and extended to the epilayer, leading to the deterioration of the AlN film.

The structural stability of monolayer SnSe at finite temperature is investigated by the phonon quasiparticle approach that combines first-principles molecular dynamics and lattice dynamics. At 300 K, we witness the dynamic stability of monolayer Pmmn SnSe that is originated from the Cmcm bulk phase. The pair correlation and atomic displacement distribution functions of Sn and Se atoms confirm the lattice stability at high temperature. The hardening of Raman activated ${\mathrm{A}}_g^2$ and ${\mathrm{B}}_{2g}$ modes at the $\mathrm{\Gamma }(0,0,0)$ point and normal modes at the boundary $M(0,\frac{1}{2},\frac{1}{2})$ point of the Brillouin zone is observed with giant frequency shifts, revealing the heavy anharmonicity in monolayer SnSe. The calculated anharmonic phonon dispersions and density of states show significant temperature dependence and some medium-frequency phonon modes adopt giant frequency shifts. Due to the lattice anharmonicity, the predicted lattice thermal conductivity within the framework of a phonon gas model is very low for monolayer SnSe, close to the value of the bulk phase along the out-of-plane direction. As temperature increases, the characteristic of covalent bonds between Sn and Se atoms in plane and the normal direction of monolayer SnSe becomes isotropic. This results in a high degeneracy of the electronic band structure, beneficial to the electronic transport properties. A thermoelectric $ZT$ of $\sim 0.52$ for $n$ doping is predicted at 300 K, hinting that the monolayer SnSe is a fairly good thermoelectric material suitable for application at room temperature.