The geometric structures, electronic and magnetic properties of Mn-doped ZnO nanowires were investigated using density functional theory. The results indicated that all the calculated energy differences were negative, and the energy of the ground state was 0.229 eV lower than ferromagnetic coupling, which show higher stability in antiferromagnetic coupling. The calculated results indicated that obvious spin splitting phenomenon occurred near the Femi level. The Zn atoms on the inner layer of ZnO nanowires are easily substituted by Mn atoms along the [0001] direction. It was also shown that the Mn²⁺-O²⁻-Mn²⁺ magnetic coupling formed by intermediate O atom was proved to be caused by orbital hybridization between Mn 3d and O 2p states. The magnetic moments were mainly attributed to the unpaired Mn 3d orbitals, but not relevant with doping position of Mn atoms. Moreover, the optical properties of Mn-doped ZnO nanowires exhibited a novel blue-shifted optical absorption and enhanced ultraviolet-light emission. The above results show that the Mn-doped ZnO nanowires are a new type of magneto-optical materials with great promise.

The geometry structures, vibrational, electronic, and thermoelectric properties of bilayer GeSe, bilayer SnSe, and van der Waals (vdW) heterostructure GeSe/SnSe are investigated by combining the first-principles calculations and semiclassical Boltzmann transport theory. The dynamical stability of the considered structures are discussed with phonon dispersion. The phonon spectra indicate that the bilayer SnSe is a dynamically unstable structure, while the bilayer GeSe and vdW heterostructure GeSe/SnSe are stable. Then, the electronic structures for the bilayer GeSe and vdW heterostructure GeSe/SnSe are calculated with HSE06 functional. The results of electronic structures show that the bilayer GeSe and vdW heterostructure GeSe/SnSe are indirect band gap semiconductors with band gaps of 1.23 eV and 1.07 eV, respectively. The thermoelectric properties, including electrical conductivity, thermal conductivity, Seebeck coefficient, power factor, and figure of merit (ZT) are calculated with semiclassical Boltzmann transport equations (BTE). The results show that the n-type bilayer GeSe is a promising thermoelectric material.

Single-layer MoSi₂N₄, a high-quality two-dimensional material, has recently been fabricated by chemical vapor deposition. Motivated by this latest experimental work, herein, we apply first principles calculations to investigate the electronic, optical, and photocatalytic properties of alkali-metal(Li, Na, and K)-adsorbed MoSi₂N₄ monolayer. The electronic structure analysis shows that pristine MoSi₂N₄ monolayer exhibits an indirect bandgap (E _g = 1.89 eV). By contrast, the bandgaps of one Li-, Na-, and K-adsorbed MoSi₂N₄ monolayer are 1.73 eV, 1.61 eV, and 1.75 eV, respectively. Moreover, the work function of MoSi₂N₄ monolayer (4.80 eV) is significantly reduced after the adsorption of alkali metal atoms. The work functions of one Li-, Na-, and K-adsorbed MoSi₂N₄ monolayer are 1.50 eV, 1.43 eV, and 2.03 eV, respectively. Then, optical investigations indicate that alkali metal adsorption processes substantially increase the visible light absorption range and coefficient of MoSi₂N₄ monolayer. Furthermore, based on redox potential variations after alkali metals are adsorbed, Li- and Na-adsorbed MoSi₂N₄ monolayers are more suitable for the water splitting photocatalytic process, and the Li-adsorbed case shows the highest potential application for CO₂ reduction. In conclusion, alkali-metal-adsorbed MoSi₂N₄ monolayer exhibits promising applications as novel optoelectronic devices and photocatalytic materials due to its unique physical and chemical properties.

To explore the structural, vibrational, and thermodynamic properties of the chalcopyrite-type compound AgGaS₂ under pressure, we applied hydrostatic pressure to the relaxed compound based on the first principles calculation and quasi-harmonic approximation. The structural parameters, including lattice constants and bond lengths decrease monotonically with the increasing pressure. The phonon dispersion curves under various pressures reveal the structural phase transition of chalcopyrite-type compound AgGaS₂ at about 4 GPa. The intrinsic mechanism of thermal conductivity for the chalcopyrite-type compound AgGaS₂ has been shown with phonon anharmonicity. The frequencies of the optical phonons at the center point Γ of the first Brillouin zone were calculated with the longitudinal optical–transverse optical (LO–TO) splitting mode. The dependence of the frequencies of the optical phonons on the pressure provides the information for the Raman spectroscopic study under high pressure. The pressure dependence of the Grüneisen parameters indicates that the instability of chalcopyrite-type compound AgGaS₂ is associated with the softening of the acoustic phonon modes at around the center point Γ. The thermal conductivity for chalcopyrite-type compound AgGaS₂ could be reduced by applying external pressure. The various thermodynamic properties, such as the Helmholtz free energy, entropy, and heat capacity, at different temperatures and pressures were discussed and analyzed based on the phonon properties.