Universiti Teknologi Malaysia Institutional Repository

Electronic properties of palladium diselenide by density functional theory

Ng, Ying Xuan and Ahmed, Rashid and Lawal, Abdullahi and Ul Haq, Bakhtiar and Radzwan,, Afiq and Kasmin, Mohd. Khalid (2017) Electronic properties of palladium diselenide by density functional theory. Malaysian Journal of Fundamental and Applied Sciences, 13 (3). pp. 148-150. ISSN 2289-5981


Official URL: http://dx.doi.org/10.11113/mjfas.v13n3.589


The knowledge of the structural and electronic properties of a material is important in various applications such as optoelectronics and thermoelectric devices. In this study, we are using full potential linearized augmented plane wave method framed within density functional theory provided by WIEN2k to optimize the structure of PdSe2 in orthorhombic (Pbca) phase and calculate its electronic properties. With the implementation of local density approximation (LDA), Perdew-Burke-Ernzerhof parameterization of generalized gradient approximation (PBE-GGA), Wu-Cohen parameterization of GGA (WC-GGA), and PBE correction for solid GGA (PBEsol-GGA), the computed results of lattice constants are found to be within 5% error with the experiment data. Also, our calculated indirect band gap energy was found to be ~0.24 eV by LDA along with modified Becke-Johnson potential functional (mBJ) with experimental lattice constants and ~0.52 eV by using PBE-GGA with optimized lattice constants. However, the effect of spin-orbit coupling is not found too much on the band gap energy. By analyzing the partial density of states, we identify that d-orbital of Pd is demonstrating a slightly more significant contribution to both the valence and conduction band near to Fermi level which is also in agreement with the previous first principles study.

Item Type:Article
Uncontrolled Keywords:transition metal dichalcogenide, structural properties, electronic properties
Subjects:Q Science > QC Physics
ID Code:81289
Deposited By: Narimah Nawil
Deposited On:04 Aug 2019 03:34
Last Modified:04 Aug 2019 03:34

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