Kumer Ajoy, Hoque Khondaker Afrina, Chakma Unesco, Dhara Bikram, Alqahtani Taha, Al Shmrany Humood, Alqahtani Ali, Mundu Mustafa M, Uti Daniel E
Department of Chemistry, College of Arts and Sciences, IUBAT-International University of Business Agriculture and Technology, 4 Embankment Drive Road, Sector 10, Uttara Model Town, Dhaka, 1230, Bangladesh.
Department of Chemistry, Comilla University, Cumilla, Bangladesh.
Sci Rep. 2025 Mar 18;15(1):9336. doi: 10.1038/s41598-025-93572-7.
Strontium Zirconate (SrZrO₃) is a well-known perovskite-type material that has generated significant interest in materials research due to its unique structural and functional features. In addition, it has appeared as a potential photocatalyst in the realm of environmental remediation and energy conversion. The electronic structure and structural geometry of the SrZrO crystal were computed employing the five functionals of GGA, including GGA with PBE, GGA with RPBE, GGA with PW91, GGA with WC, and GGA with PBEsol, as well as DFT + U using by computational approaches. Next, to improve the photocatalytic activity with reduced band gap, the doping by 4%, 8%, and 12% of Ge atoms in substituting Zr atoms has the empirical formula: SrZrGeO, SrZrGeO and SrZrGeO, respectively. Secondly, GGA with PBE method conveyed almost overlapping band gap (3.72 eV) with the experimental value at 3.72 eV for standard, SrZrO crystal. As a result, it was used for calculation of the density of state (DOS), the partial density of state (PDOS), and optical properties. At last, the absorption ability regarding their photocatalytic activity against methylene blue (MB) dye was assessed and calculated. First of all, the band gaps by the most accurate method of GGA with PBE are at 3.72, 2.43, 2.18, and 1.20 eV for SrZrO, SrZrGeO, SrZrGeO and SrZrGeO, respectively. Secondly, having the sharp peak for all crystals in valence band (VB), they are considered as p-type semiconductor materials, creating holes in the VB thereby enabling more hydroxyl free radical for photocatalysis. Doping showed no effect on absorbance at photon energies greater than 4.0 eV, but it can have an effect at lower photon energies, which is more supportive of band gap or electronic structure. In case of absorption, SrZrGeO illustrates the highest photocatalytic activity against MB dye, and have a larger surface energy.
锆酸锶(SrZrO₃)是一种著名的钙钛矿型材料,因其独特的结构和功能特性而在材料研究中引起了广泛关注。此外,它在环境修复和能量转换领域已成为一种潜在的光催化剂。采用包括广义梯度近似(GGA)中的PBE、RPBE、PW91、WC和PBEsol这五种泛函以及密度泛函理论加U(DFT + U)的计算方法,对SrZrO晶体的电子结构和结构几何进行了计算。接下来,为了通过减小带隙来提高光催化活性,分别用4%、8%和12%的Ge原子取代Zr原子进行掺杂,其经验式分别为:SrZrGeO、SrZrGeO和SrZrGeO。其次,GGA与PBE方法得出的带隙(3.72电子伏特)与标准SrZrO晶体的实验值3.72电子伏特几乎重叠。因此,它被用于计算态密度(DOS)、局域态密度(PDOS)和光学性质。最后,评估并计算了它们对亚甲基蓝(MB)染料的光催化活性的吸收能力。首先,GGA与PBE这种最精确方法得出的SrZrO、SrZrGeO、SrZrGeO和SrZrGeO的带隙分别为3.72、2.43、2.18和1.20电子伏特。其次,所有晶体在价带(VB)都有尖锐的峰值,它们被认为是p型半导体材料,在价带中产生空穴,从而为光催化产生更多的羟基自由基。掺杂对光子能量大于4.0电子伏特时的吸光度没有影响,但在较低光子能量下可能有影响,这更支持带隙或电子结构。在吸收方面,SrZrGeO对MB染料表现出最高的光催化活性,并且具有更大的表面能。