Ni-doping effect and intrinsic defects on the electronic and magnetic properties of SnS

C. I ZANDALAZINI; M. I. OLIVA

Puero Varas, Chile

Workshop; XII Latin American Workshop on Magnetism, Magnetic Materials, & their Applications; 2023

Latin American Association of Magnetism (ALMA)

Transition metal (TM) doped semiconductors have attracted wide interest owing to theirimportant applications in the field of spintronic devices, highly sensitive chemical sensors, andphotocatalytic devices. Recent reports indicate that the power conversion efficiency of the SnS-based heterojunction solar cells is strongly influenced material impurities [1,2]. Furthermore,the catalytic properties of SnS in the photodegradation of organic pollutants can be enhancedby doping with suitable metals [3]. Therefore, the study of the role of defects in SnS hasattracted great interest for its applications in catalysis and photovoltaic absorbers.The aim of this work is to study the electronic and magnetic properties of Ni-doped SnS,including intrinsic defects, such as residual stress and Sn vacancies (VSn), using first-principlescalculations. For this purpose, we modeled the following systems: pure SnS, Ni-doped SnS,Ni-doped SnS with residual stress, and Ni-doped SnS with different VSn concentrations. Weperformed band structure calculations, local and total magnetic moments, and spin-resolveddensity of states for each of the previously mentioned systems. In addition, we performed anoptimization study around different values of the local Coulomb interaction parameters for the3d-Ni states, which are indispensable for the study of large systems and strongly correlatedstates. All calculations were performed in the framework of spin-polarized density functionaltheory (DFT) as implemented in OpenMX software package [4].[1] C. Behera, S. P. Ghosh J. P. Kar, S. L. Samal. New J. Chem. 44 (2020) p11684.[2] C. Zandalazini, E. Albanesi J. Magn. Mag. Mat. 484 (2019) p146.[3] R. Dahule, C. C. Singh, K. Hongo, R. Maezono and E. Panda. J. Mater. Chem. C, 10 (2022) p5514[4] T. Ozaki, K. Nishio, H. Kino. Phys. Rev. B 81 (2010) p035116