Electron density mapping using maximum entropy method and room temperature magnetism in Cr3+ substituted SnS2

Abstract

Powder X-ray diffraction (XRD) data were used to analyze the electrical and local structure of dilute magnetic materials, namely SnS₂ substituted with 2.5%, 5%, and 7.5% chromium (Cr³⁺). These materials are magnetic semiconductors with applications in spintronics, half metals, and valleytronics. This study uses XRD data to investigate the electron density mapping and bonding behavior of 3D and 2D MEM (maximum entropy method). It also looks at interstitial charge buildup that occurs outside of the normal lattice. Adding Cr³⁺ to pure Tin disulfide (SnS₂) results in mild magnetic properties, with a maximum magnetization of (0.0077, 0.0174, and 0.0322) emu/g and a coercivity of (169.9, 166.2, and 110.3) Oe at 2.5%, 5%, and 7.5% Cr³⁺ concentrations, respectively. When using MEM electron density analysis, there is a substantial link between magnetic saturation and coercivity. SnS₂ substituted with 7.5% Cr³⁺ exhibits the lowest interstitial charge, leading to a higher magnetic field. The analysis of cation deficiencies using XRD data is utilized to investigate optical absorption and energy gap manipulation. According to photoluminescence (PL) emission studies, the presence of Cr³⁺ substitution has no direct effect on SnS₂ systems. Substitution of Cr³⁺ in SnS₂ increases the vacancy/interstitial charge, resulting in an indirect link with photoluminescence (PL) output. Electron spin resonance (ESR) analysis reveals the presence of both interstitial and substitutional Cr³⁺ ions. SEM/HRTEM with SAED reveals the polycrystalline nature of the samples with grains. The study revealed a link between charge buildup at substitutional and interstitial sites, bonding type and strength, and physical properties such as magnetic and optical properties.