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Chalcogenide perovskites provide a promising avenue for non-toxic, stable thermoelectric materials. Here, thermal transport and thermoelectric properties of BaZrS$_3$ as a typical orthorhombic perovskite are investigated. An extremely low lattice thermal conductivity $\kappa_L$ of 1.84 W/mK at 300 K is revealed for BaZrS$_3$, due to the softening effect of Ba atoms on the lattice and the strong anharmonicity caused by the twisted structure. We demonstrate that coherence contributions to $\kappa_L$, arising from wave-like phonon tunneling, leading to a 18 \% thermal transport contribution at 300 K. The increasing temperature softens the phonons, thus reducing the group velocity of materials and increasing the scattering phase space. However, it simultaneously reduces the anharmonicity, which is dominant in BaZrS$_3$ and ultimately improves the particle-like thermal transport. Further, by replacing S atom with Se and Ti-alloying strategy, $ZT$ value of BaZrS$_3$ is significantly increased from 0.58 to 0.91 at 500 K, making it an important candidate for thermoelectric applications.

Bimetal transition iodides in two-dimensional scale provide an interesting idea to combine a set of single-transition-metal ferromagnetic semiconductors together. Motivated by structural engineering on bilayer CrI$_3$ to tune its magnetism and works that realize ideal properties by stacking van der Waals transitional metal dichalcogenides in a certain order. Here we stack monolayer VI$_3$ onto monolayer CrI$_3$ with a middle-layer I atoms discarded to construct monolayer V$_2$Cr$_2$I$_9$. Based on this crystal model, the stable and metastable phases are determined among 7 possible phases by first-principles calculations. It is illustrated that both the two phases have Curie temperature $\sim$ 6 (4) times higher than monolayer CrI$_3$ and VI$_3$. The reason can be partly attributed to their large magnetic anisotropy energy (the maximum value reaches 412.9 $\mu$eV/atom). More importantly, the Curie temperature shows an electric field and strain dependent character and can even surpass room temperature under a moderate strain range. At last, we believe that the bimetal transition iodide V$_2$Cr$_2$I$_9$ monolayer would support potential opportunities for spintronic devices., Comment: 7 pages and 6 figures

Two-dimensional (2D) intrinsic ferromagnetic semiconductors are expected to stand out in the spintronic field. Recently, the monolayer VI$_{3}$ has been experimentally synthesized but the weak ferromagnetism and low Curie temperature ($T_C$) limit its potential application. Here we report that the Janus structure can elevate the $T_C$ to 240 K. And it is discussed that the reason for high $T_C$ in Janus structure originates from the lower virtual exchange gap between $t_{2g}$ and $e_{g}$ states of nearest-neighbor V atoms. Besides, $T_C$ can be further substantially enhanced by tensile strain due to the increasing ferromagnetism driven by rapidly quenched direct exchange interaction. Our work supports a feasible approach to enhance Curie temperature of monolayer VI$_{3}$ and unveils novel stable intrinsic FM semiconductors for realistic applications in spintronics., Comment: 19 pages, 5 figures

Despite the exceeding 23\% photovoltaic efficiency achieved in organic-inorganic hybrid perovskite solar cells obtaining, the stable materials with desirable band gap are rare and are highly desired. With the aid of first-principles calculations, we predict a new promising family of nontoxic inorganic double perovskites (DPs), namely, silicon (Si)-based halides A$_{2}$SiI$_{6}$ (A = K, Rb, Cs; X = Cl, Br, I). This family containing the earth-abundant Si could be applied for perovskite solar cells (PSCs). Particularly A$_{2}$SiI$_{6}$ exhibits superb physical traits, including suitable band gaps of 0.84-1.15 eV, dispersive lower conduction bands, small carrier effective masses, wide photon absorption in the visible range. Importantly, the good stability at high temperature renders them as promising optical absorbers for solar cells., Comment: 17 pages, 6 figures

Recently, two-dimensional ferromagnetic semiconductors have been an important class of materials for many potential applications in spintronic devices. Based on density functional theory, we systematically explore the magnetic and electronic properties of CrGeS$_3$ with the monolayer structures. The comparison of total energy between different magnetic states ensures the ferromagnetic ground state of monolayer CrGeS$_3$. It is also shown that ferromagnetic and semiconducting properties are exhibited in monolayer CrGeS$_3$ with the magnetic moment of 3 $\mu_{B}$ for each Cr atom, donated mainly by the intense $dp$$\sigma$-hybridization of Cr $e_g$-S $p$. There are the bandgap of 0.70 eV of spin-up state in the monolayer structure when 0.77 eV in spin-down state. The global gap is 0.34 eV (2.21 eV by using HSE06 functional), which originates from bonding $dp\sigma$ hybridized states of Cr $e_g$-S $p$ and unoccupied Cr $t_{2g}$-Ge $p$ hybridization. Besides, we estimate that the monolayer CrGeS$_3$ possesses the Curie temperature of 161 K by mean-field theory., Comment: 8pages, 4figures

MASnI$_3$, an organometallic halide, has great potential in the field of lead-free perovskite solar cells. Ultraviolet photons have been shown to generate deep trapping electronic defects in mesoporous TiO$_2$-based perovskite, affecting its performance and stability. In this study, the structure, electronic properties, and optical properties of the cubic, tetragonal, and hexagonal phases of MASnI$_3$ were studied using first-principles calculations. The results indicate that the hexagonal phase of MASnI$_3$ possesses a larger indirect band gap and larger carrier effective mass along the \emph{c}-axis compared with the cubic and tetragonal phases. These findings were attributed to the enhanced electronic coupling and localization in the hexagonal phase. Moreover, the hexagonal phase exhibited high absorption of ultraviolet photons and high transmission of visible photons, particularly along the \emph{c}-axis. These characteristics demonstrate the potential of hexagonal MASnI$_3$ for application in multijunction perovskite tandem solar cells or as coatings in mesoporous TiO$_2$-based perovskite solar cells to enhance ultraviolet stability and photon utilization., Comment: 7 pages, 4 figures

Recently the discovery of magnetic order in two-dimensional monolayer chromium trihalides opens the new research field in two-dimensional materials. We use first-principles calculations to systematically examine the doping effect of chalcogen on CrBr3. In the case of S-doping, four stable configurations, Cr2Br5S, Cr2Br4S2-A, Cr2Br4S2-B and Cr2Br3S3-A, are predicted to be ferromagnetic semiconductors. It is found that the new bands appearing in the original bandgap are made up of S-p and Cr-d-egorbits, lead to the obvious reduce of bandgap and the enhanced optical absorption in the visible range. Due to the decrease of valence electron after chalcogen doping, the magnetic moment also decreases with the increase of S atoms, and the character of ferromagnetic semiconductor is always hold in a wide range of strain. The results shown that monolayer CrBr3with chalcogen doping supply a effectual way to control the magnetism and extend the optoelectronic applications., Comment: 7 pages, 10 figures