Structural, electronic and transport properties of X3SnC (X=Cr/Mn/Cu) electrodes—first principle approach
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The density functional theory is approached for the comparative study of electronic, transport and magnetic properties of SnC electrode and X3SnC (X = Cu/Mn/Cr) electrodes. The cohesive energy analysis exhibits the highest stability of SnC which reduces gradually by dispersing of elements Cr/Mn/Cu, bulk modulus shows highest compressibility of Cu3SnC electrode. Enthalpy of SnC reveals its strongest forming ability and alloying nature. The energy band diagrams exhibit the semiconducting nature of SnC electrode and conducting nature of Cu3SnC/Mn3SnC/Cr3SnC electrodes. The spin-up and spin-down density of states explains the magnetic nature of Mn3SnC and Cr3SnC electrodes. The ionicity factor reveals the purely covalent and partially ionic nature of inter atomic bonds of Sn-X/C-X. The current voltage characteristics also reveal the semiconducting nature of SnC, purely metallic nature of Cu3SnC electrode, and the negative resistance features of Mn3SnC and Cr3SnC electrodes. Transmission curves also support the current voltage characteristics.
KeywordsSIESTA Density functional theory Transport properties Transmission curve Current voltage characteristics
We gratefully acknowledge the kind support of the management of Shri Shankaracharya Technical Campus-SSGI, Bhilai, and the Principal of UPU Government Polytechnic, Durg. Helpful discussions with Prof. Ravindra Pandey (Michigan Technological University, USA) and Dr. Rodrigo Garcia Amorim (Universidade Federal Fluminense-UFF, Brazil) are kindly acknowledged.
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