STUDI KOMPUTASI PENGARUH STRAIN TERHADAP STRUKTUR ELEKTRONIK GeC MENGGUNAKAN DENSITY FUNCTIONAL THEORY

Dian Indiastuti, NIM.: 20106020025 (2024) STUDI KOMPUTASI PENGARUH STRAIN TERHADAP STRUKTUR ELEKTRONIK GeC MENGGUNAKAN DENSITY FUNCTIONAL THEORY. Skripsi thesis, UIN SUNAN KALIJAGA YOGYAKARTA.

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Abstract

A computational study has been carried out on the influence of strain and stress on the geometric structure and electronic structure of GeC. This research aims to optimize the GeC crystal structure and analyze the influence of strain and stress on the electronic structure of GeC. The method used in this research is Density Functional Theory (DFT) with an exchange-correlation generalized gradient approximation (GGA) function based on Perdew-Burke-Ernzerhof (PBE) and ultrasoft pseudopotential type. In this study, the variation in strain and stress given was 0.1; -0.1; 0.2; -0.2; 0.3; -0.3; 0.4; -0.4; 0.5; and -0.5. The application of strain and stress to the GeC crystal structure shows that when the crystal lattice is subjected to strain and stress, the atoms in the lattice will move to overcome the deformation. If strain and stress are continuously applied even though plastic deformation has occurred, the bonds between atoms can break and cause the formation of crystal defects. The results of varying the strain from 0.2 to 0.4 and stress from -0.2 to -0.4 on the GeC unit cell show that the bonds are broken and can disrupt the geometric stability of the material. Strain and stress are proven to change the band gap energy value, when compared to a pure system. The pure system has a band gap energy of 2.022 eV, which is an accurate value because it has a very small difference with previous research, namely 0.075 eV (Vu et al., 2019). Applying a strain (0.1; 0.2; 0.3) tends to reduce the band gap energy and stress (-0.1; -0.2; -0.4) increases the band gap energy. The band structure of all GeC unit cell systems in this study shows direct band gap properties except at stress with a variation of -0.3 because there is an overlap between VBM and CBM below the Fermi energy so that the material in this condition is classified as a conductor.

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