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Modifikasi Sifat Elektronik Material Perovskit NaYTiO4 oleh Variasi Konsentrasi Dopan Lantanum dengan Metode Density Functional Theory
Abstract
Energi celah pita dan density of state (DOS) dari NaY(1-x)LaxTiO4 (x = 0; 0,25; 0,50 dan 0,75) dapat diprediksi secara teoritis menggunakan pendekatan density functional theory (DFT). Perhitungan awal berdasarkan atas pendekatan local density approximation (LDA) dan generalized gradient approximation dari Perdew-Burke-Ernzerhof (GGA+PBE) sebagai fungsional tukar-korelasi. Perhitungan awal energi celah pita dan DOS dilakukan pada unit sel konvensional (1×1×1) untuk NaYTiO4 dan supersel (2×2×1) untuk NaY(1-x)LaxTiO4 (x = 0,25; 0,50 dan 0,75) dengan program CASTEP Materials Studio. Hasil perhitungan menunjukkan energi celah pita (Eg) sebesar 3,447; 3,384; 3,356 dan 3,560 eV untuk x = 0; 0,25; 0,50 dan 0,75 dengan metode LDA. Di sisi lain, metode GGA+PBE menunjukkan Egsebesar 3,039; 2,963 dan 2,930 eV untuk x = 0; 0,25; 0,50 dan 0,75. Hasil perhitungan karakter DOS menunjukkan bahwa seluruh material menunjukkan transisi Egtersebut dikontribusi oleh transisi elektron antara pita valensi O 2p dan konduksi Ti 3d. Susbtitusi atom La pada posisi atom Y tidak menghasilkan pita di tengah Eg (intermediate band) melainkan hanya memperlebar atau mempersempit celah pita pada NaY(1-x)LaxTiO4 akibat distorsi panjang ikatan Ti‒O. Penelitian ini menunjukkan peran signifikan dari La terhadap sifat elektronik material NaY(1-x)LaxTiO4 untuk aplikasi pada sel surya di masa depan.
Modification of Electronic Properties of NaYTiO4 Perovskite Material by Variation of Lanthanum Dopants Concentration using Density Functional Theory Method. Bandgap energy and density of state (DOS) of NaY(1-x)LaxTiO4 (x = 0; 0.25; 0.50 and 0.75) can be predicted theoretically using density functional theory (DFT) approach. The initial calculation is based on the local density approximation (LDA) and generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA+PBE) as exchange-correlation functional. Initial calculations of bandgap energy and DOS were performed on conventional unit cells (1×1×1) for NaYTiO4 and supercells (2×2×1) for NaY(1-x)LaxTiO4 (x = 0.25; 0.50 and 0.75) with the CASTEP Materials Studio program. The calculation results show the bandgap energy (Eg) of 3.447; 3.384; 3.356 and 3.560 eV for x = 0; 0.25; 0.50 and 0.75 with the LDA method. On the other hand, the GGA+PBE method shows an Eg of 3.039; 2.963 and 2.930 eV for x = 0; 0.25; 0.50 and 0.75. DOS character calculation results show that all materials exhibit the Eg transition, which is contributed by the electron transition between the O 2p valence band and Ti 3d conduction band. The substitution of La atoms at the Y atomic position does not produce a band in the middle of Eg (intermediate band) but only widens or narrows the bandgap in NaY(1-x)LaxTiO4 due to distortion of the Ti‒O bond length. This study demonstrates the significant role of La on the electronic properties of NaY(1-x)LaxTiO4 materials for future solar cell applications.
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