Abstract
This work is devoted to theoretical investigations of Cd1-xMnxS semimagnetic semiconductors (SMSC). The purpose of this work was to calculate the electronic band structure of ideal and defective Cd1- xMnxS SMSC in both antiferromagnetic (AFM) and ferromagnetic (FM) phases. Ab initio, calculations are performed in the Atomistix Toolkit (ATK) program within the Density Functional Theory (DFT) and Local Spin Density Approximation (LSDA) on Double Zeta Double Polarized (DZDP) basis. We have used Hubbard U potential UMn = 3.59 eV for 3d states for Mn atoms. Supercells of 8 and 64 atoms were constructed. After the construction of Cd1-xMnxS (x = 6.25 %; 25 %) supercells and atom relaxation and optimization of the crystal structure were carried out. Electronic band structure and density of states were calculated, the total energy has been defined in antiferromagnetic (AFM) and ferromagnetic (FM) phases. Our calculations show that the band gap increases with the increase in Mn ion concentration. It has been established that Cd or S vacancy in the crystal structure leads to the change of band gap, Fermi level shifts towards the valence or conduction band.
Highlights
CdS is an attractive semiconductor in the photoconductive, photovoltaic, and optoelectronic materials
Nabi [4] investigated electronic and magnetic properties of Mn doped CdS in wurtzite phase, using ab-initio calculations based on Local Density Approximation (LDA), Generalized Gradient Approximation (GGA) and LDA + U exchange and correlation functionals
Ab initio calculations are performed in the Atomistix Toolkit (ATK) program within the Density Functional Theory (DFT) and Local Spin Density Approximation (LSDA) on the Double Zeta Double Polarized (DZDP) basis
Summary
CdS is an attractive semiconductor in the photoconductive, photovoltaic, and optoelectronic materials. Room temperature CdS based SMSC, such as Mn doped CdS is a very good photoluminance compound due to d states at the top of the valence band and intra-d shell transitions [1]. The electronic band structure of wurtzite CdS calculated by Rantala et al using two different self-consistent ab initio LDA methods [3]. Nabi [4] investigated electronic and magnetic properties of Mn doped CdS in wurtzite phase, using ab-initio calculations based on Local Density Approximation (LDA), Generalized Gradient Approximation (GGA) and LDA + U exchange and correlation functionals. [1] investigated the electronic band structure of Cd1-xMnxS (x = 6.25 %) using spin-polarized DFT within the framework. The purpose of this work was to calculate the electronic band structure (EBS) of ideal and defective Cd1-xMnxS SMSC in both AFM and FM phases
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
