Rational insights into the fundamentals of a low density porous f 2026 Next

ZnIn2S4 (ZIS) has been a potential candidate these days as a photocatalyst to produce H2 via the water splitting method. Besides having a suitable band structure and optical and electronic properties, it has notable drawbacks such as low light absorption capacity, high recombination rate, lower water splitting capacity, etc., which have not been given enough attention yet. This study investigated fundamental optical and electronic properties of ZnIn2S4 using density functional theory calculations, and the modification of ZIS with N doping has been considered to predict the performance of ZIS with anion substitution. Starting from a modeled cubic structure, we generated a triclinic, low-density porous phase denoted Zn2In6S8 by cleaving and creating a surface mesh. Partial substitution of In3+ and In5+ by N produced the 33% N-doped structure Zn2In4N2S8 and 66% N-doped Zn2In2N4S8, respectively. This substitution results in a lower material density from 1.235 g/cm³ (ZINS-2608) to 0.89 g/cm³ (ZINS-2428), inducing sulfur vacancies, and expands the lattice to form a more porous framework. Afterwards, the energy band structure and density of states were calculated, which indicates that N doping significantly reduced the band gap from 1.49 eV to 1.29 eV in N-ZIS compared to pristine ZIS.