Unraveling the Emerging Photocatalytic, Thermoelectric, and Topological Properties of Intercalated Architecture MZX (M = Ga and In; Z = Si, Ge and Sn; X = S, Se, and Te) Monolayers.

The continuous advancements in studying two-dimensional (2D) materials pave the way for groundbreaking innovations across various industries. In this study, by employing density functional theory calculations, we comprehensively elucidate the electronic structures of MZX (M = Ga and In; Z = Si, Ge, and Sn; X = S, Se, and Te) monolayers for their applications in photocatalytic, thermoelectric, and spintronic fields. Interestingly, GaSiS, GaSiSe, InSiS, and InSiSe monolayers are identified to be efficient photocatalysts for overall water splitting with band gaps close to 2.

Out-of-plane polarization modulated band alignments in-InX/-InX(X = S and Se) vdW heterostructures.

The construction of two-dimensional (2D) van der Waals (vdW) heterostructures is an effective strategy to overcome the intrinsic disadvantages of individual 2D materials. Herein, by employing first-principles calculations, the electronic structures and potential applications in the photovoltaic field of the-InX/-InX(X = S and Se) vdW heterostructures have been systematically unraveled. Interestingly, the band alignments of-InS/-InS,-InSe/-InSe, and-InSe/-InSheterostructures can be transformed from type-I to type-II by switching the polarization direction of-InXlayers.

Promising MCO/MoX (M = Hf, Zr; X = S, Se, Te) Heterostructures for Multifunctional Solar Energy Applications.

Two-dimensional van der Waals (vdW) heterostructures are potential candidates for clean energy conversion materials to address the global energy crisis and environmental issues. In this work, we have comprehensively studied the geometrical, electronic, and optical properties of MCO/MoX (M = Hf, Zr; X = S, Se, Te) vdW heterostructures, as well as their applications in the fields of photocatalytic and photovoltaic using density functional theory calculations. The lattice dynamic and thermal stabilities of designed MCO/MoX heterostructures are confirmed.

Deciphering the roles of ammonium doping for lead-free (NH)CsCuI perovskites to regulate the photoelectronic properties.

Inorganic ammonium (NH) is the simplest amine cation with perfect symmetry, the smallest radius and many H atoms, allowing itself to be used as a potential dopant in achieving high-quality perovskite materials. As a composition-modulation strategy, NH-doped (NH)CsCuI (0 < < 1.5) lead-free perovskites were successfully synthesized the eco-friendly ball milling method in this work.