研究目的
To deeply understand the doping mechanism of Mn, the effect of substitutional and interstitial Mn doping on the structural, electronic and optical properties of CsPbI2Br.
研究成果
The structural, electronic and optical properties of cubic CsPbI2Br and its two different Mn doping models have been calculated to understand the doping mechanism of Mn. The substitutional and interstitial Mn-doped CsPbI2Br are stable, with the latter slightly preferred due to its lower binding energy. The substitutional Mn-doped CsPbI2Br acts as an intermediate band semiconductor, while the interstitial Mn-doped CsPbI2Br exhibits characteristics of an n-type semiconductor. The static dielectric constants of the Mn-doped CsPbI2Br are significantly increased compared to the undoped one.
研究不足
The study is based on theoretical calculations and may require experimental validation to confirm the findings.
1：Experimental Design and Method Selection:
First-principles calculations based on density functional theory (DFT) were performed to investigate the phase stability, lattice structures, electronic and optical properties of the undoped, substitutional and interstitial Mn-doped CsPbI2Br.
2：Sample Selection and Data Sources:
The lattice model of CsPbI2Br was built by replacing one I atom with one Br atom based on the optimized CsPbI3 lattice model.
3：List of Experimental Equipment and Materials:
Vienna ab initio simulation package (VASP) code with a plane-wave basis set was used for calculations.
4：Experimental Procedures and Operational Workflow:
The electronic configurations of Cs, Pb, I, Br and Mn atoms were described by the projector augmented wave method (PAW). The plane-wave cutoff energy was 600 eV. The grid of k-points employed for computing integrals over the Brillouin zone for geometry optimizations and density of states calculations was taken as 5 × 5 × 5 and 10 × 10 × 10, respectively.
5：Data Analysis Methods:
The complex dielectric function and the absorption spectrum of Mn-doped and undoped CsPbI2Br were calculated based on the direct transition definition and Krames–Kronig dispersion relation.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容
