First principles study on structural, electronic and optical properties of Ga 1−x B x P ternary alloys ( x  = 0, 0.25, 0.5, 0.75 and 1)

Computational Correlation analysis of In-doped Aluminium Antimonide Alloy for Optoelectronic Applications: A First Principle Study

“…A super cell of 1x1x1 with RMT value 4 has been generated for eight atoms of AlSb. The space group for Zinc blend structure of AlSb and alloys is 216_F43-m [12] and the separation energy of core/valance shells is -0.6. No spin polarized calculations are performed to get optimization value in volume energy curve.…”

“…We used 10 -7 Ry for the convergence of the total energy criterion [20].Total energy calculations are made using full potential linearized augmented plane wave (FP-LAPW) method. In this method, the unit cell is divided into non-overlapping muffin regions and intersticial sites [8][9][10][11][12][13][14][15][16][17][18][19][20]. The wave function in the muffin-tin region is probably atomic-like whereas there is plane-wave basis in the interstitial region.…”

“…alloys formed by replacing the Gallium (Ga) atom with other group IIIA atoms at varying concentrations in the GaP crystal using density functional theory [3]. Recently, Zhang et al studied the structural, mechanical and electronic properties of ternary alloys Ga1-xBxP (𝑥 = 0.0, 0.25, 0.5, 0.75 𝑎𝑛𝑑 1) using the plane wave pseudo potential method [12].…”

“…symmetry and the conduction band minima Camel back at point of L symmetry(Γ-L) shows that AlSb has indirect band gap and the material is optically dormant[9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28]. However by introducing Indium concentrations as in ternary alloy Al1-xInxSb (x = 0, 0.25, 0.50, or 0.75), the minima of conduction band (CB) and the maxima of valence band (VB) shifted at same symmetry point (Γ-Γ).The transformation occurs from indirect band gap to direct band gape and the material becomes optically active[36].…”

First-Principles Investigation of Concentration Effects on the Electronic and Vibrational Properties of a Boron Aluminum Phosphide Alloy with Wurtzoid Nanostructure

“…The latest researches by M.N. Rasul et al and D. Hoat et al [12,13] have focused on the structural, optical, and electronic features of B 1−𝑥 In 𝑥 P and Ga 1−𝑥 B 𝑥 P. Only the ternary compounds have direct band gap, while the BP compounds have indirect bandgap, according to the research by M.N. Rasul et al [12], and III-III-phosphides ternary mixed alloys have been considered as important materials for optoelectronics, photoelectrics, and solar cell applica-tions.…”