Impact of M‐Site Cation Variation on Structural, Electronic, and Optical Properties of Pd3M2Se2 (M = Pb, Sn) Dichalcogenides: A Computational Study

The optimized structure of Pd3M2Se2 (M = Pb and Sn) compounds is used to explore the M‐Site cation variation. Density functional theory (DFT) using generalized gradient approximation (GGA) with Hubbard potential (GGA+U) and Wu and Cohen (GGA+WC) functionals are used to examine the physical characteristics. The chemical stability is indicated by negative values for the formation energy and obtained as −26.75 eV and −28.25 eV for Pd3Pb2Se2 and Pd3Sn2Se2 compounds respectively. The feeble interaction of Se‐4p and Pb‐6p orbital electrons in the conduction band results in a considerable contribution. As a result, the energy bands of the Pd3Pb2Se2 structure are altered in such a way that it has a high electrical conductivity. The Pd3Pb2Se2 and Pd3Sn2Se2 structures are metallic, with both ionic and covalent interactions, according to electronic population studies. While the extinction coefficient for the Pd3Pb2Se2 compound is 4.20 at 0.65 eV, the Pd3Sn2Se2 structure has a highest peak of 7.20 at this energy, indicating their photoelectric applicability. The Pd3Pb2Se2 and Pd3Sn2Se2 structures seemed to be transparent to photons energy at 16.4 eV and 18.20 eV respectively. These shandite compounds showed superior absorption for Ultraviolet (UV) photon energy as well as efficient infrared and visible light absorption with conductivity.

[1]  V. Awana,et al.  Weak antilocalization and ferromagnetism in magnetic Weyl semimetal Co3Sn2S2 , 2022, Journal of Applied Physics.

[2]  Md. Kamal Hossain,et al.  First-principles study of structural, mechanical, lattice dynamics, superconducting and optoelectronic properties of the Pd3Pb2Se2 shandite under hydrostatic pressure , 2022, Physica B: Condensed Matter.

[3]  M. Nadeem,et al.  Exploring the Physical Properties of Cu2WSe4 for Optoelectronic and Thermoelectric Applications: A DFT Study , 2022, ECS Journal of Solid State Science and Technology.

[4]  M. A. Ali,et al.  DFT insights into the new Hf-based chalcogenide MAX phase Hf2SeC , 2022, Vacuum.

[5]  Q. Zhang,et al.  Antiferromagnetic Order and Linear Magnetoresistance in Fe-Substituted Shandite Co3In2S2 , 2021, Chemistry of Materials.

[6]  Saji Joseph,et al.  First-principles investigation of structural, electronic and optical properties of quasi-one-dimensional barium cadmium chalcogenides Ba2CdX3 (X = S, Se, Te) using HSE06 and GGA-PBE functionals , 2021, Journal of Physics and Chemistry of Solids.

[7]  Lizhi Zhang,et al.  Self-regulated growth of candidate topological superconducting parkerite by molecular beam epitaxy , 2021, APL Materials.

[8]  Md. Kamal Hossain,et al.  Structural, mechanical, electronic and optical properties of half-metallic XFeSi2O6 (X = Li, Na, K) clinopyroxenes: A first-principles investigation , 2021 .

[9]  Jian Sun,et al.  Pressure-induced superconductivity in a shandite compound Pd3Pb2Se2 with the Kagome lattice , 2020, New Journal of Physics.

[10]  Md. Abul Hossain,et al.  Effect of oxygen deficiency on optical and magnetic properties of Ba2MMoO6 (M=Cr, Mn, Fe): A first-principles study , 2020 .

[11]  M. Ajmal,et al.  First-principles computation of magnesium doped CaZrO3 perovskite: A study of phase transformation, bandgap engineering and optical response for optoelectronic applications , 2020 .

[12]  Z. K. Liu,et al.  Magnetic Weyl semimetal phase in a Kagomé crystal , 2019, Science.

[13]  Shama,et al.  Rotating magnetocaloric effect in the ferromagnetic Weyl semi-metal Co3Sn2S2 , 2019, Journal of Applied Physics.

[14]  Zhengwei Chen,et al.  Study of magnetocaloric effect in half-metallic ferromagnet Co3Sn2S2 , 2018, Results in Physics.

[15]  Qi Wang,et al.  Critical behavior of half-metallic ferromagnet Co 3 Sn 2 S 2 , 2018, Solid State Communications.

[16]  J. Jumas,et al.  The effect of electron and hole doping on the thermoelectric properties of shandite-type Co3Sn2S2 , 2017 .

[17]  A. Powell,et al.  Co3M2S2 (M = Sn, In) shandites as tellurium-free thermoelectrics , 2013 .

[18]  J. Rossmeisl,et al.  Generalized trends in the formation energies of perovskite oxides. , 2013, Physical chemistry chemical physics : PCCP.

[19]  G. E. Davydyuk,et al.  Photoelectrical properties and the electronic structure of Tl(1-x)In(1-x)Sn(x)Se2 (x = 0, 0.1, 0.2, 0.25) single crystalline alloys. , 2013, Physical chemistry chemical physics : PCCP.

[20]  Gerard G. Sobany,et al.  A powder neutron diffraction study of the metallic ferromagnet Co3Sn2S2 , 2009 .

[21]  R. Ahuja,et al.  Optical properties of Ti3SiC2 and Ti4AlN3 , 2008 .

[22]  R. Weihrich,et al.  Half Antiperovskites. III. Crystallographic and Electronic Structure Effects in Sn2−xInxCo3S2† , 2006 .

[23]  Y. Hinatsu,et al.  Superconductivity in ternary chalcogenides Bi2Ni3X2 (X = S, Se) , 2006, Journal of physics. Condensed matter : an Institute of Physics journal.

[24]  M. Fox.  Optical Properties of Solids , 2010 .

[25]  M. R. Gallas,et al.  Bulk modulus and Young's modulus of nanocrystalline [gamma]-alumina , 1994 .

[26]  T. S. Radhakrishnan,et al.  Synthesis and electrical properties of shandite-parkerite phases, A2M3Ch2 , 1988 .

[27]  M. Zerner,et al.  A Broyden—Fletcher—Goldfarb—Shanno optimization procedure for molecular geometries , 1985 .

[28]  S. Ogawa.  Magnetic properties of 3d transition‐metal dichalcogenides with the pyrite structure , 1979 .

[29]  J. Wilson,et al.  The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties , 1969 .

[30]  R. S. Mulliken.  Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I , 1955 .