First principles investigation of optoelectronic properties of ZnXP2 (X = Si, Ge) lattice matched with silicon for tandem solar cells applications using the mBJ exchange potential

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

“…No spin polarized calculations are performed to get optimization value in volume energy curve. The radius of muffin-tin sphere varies with the alloys as it is taken 3 binary alloy and 4 for ternary alloy [18]. The maximum value of partial waves inside the spheres of the muffin-tin was Imax =10 and charge density was given by Fourier as Gmax =12.…”

“…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.…”

“…To resolve this difficulty effective potential of Tran-Blaha-modified Becke-Johnson (TB-mBJ) built-in Wien2k is used [25][26]. Modified Becke-Johnson potential can be used to enhance the band gaps obtained by traditional and standard DFT-based approaches [18]. Band gaps of semiconductors, semi-metals, transition metal oxides, broadband insulators, and doped semiconductors can be precisely determined using this method which is represented as .…”

“…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].…”

Characterization of ZnSiP2 Films Grown on Si Substrate by Liquid Phase Epitaxy: Morphology, Composition, and Interface Microstructure

“…At the same time, Kudryashov et al calculated the efficiency of ZnSiP 2 /Si double-junction solar cells, showing that ZnSiP 2 /Si heterostructure solar cells can provide efficiencies of 28.8% at AM1.5D, 100 mW/cm 2 , and 33.3% at AM1.5D, 200 W/cm 2 . First-principles investigation of optoelectronic properties of ZnSiP 2 also indicated that ZnSiP 2 is an attractive material in optoelectronic devices especially as a lattice matched material with silicon for tandem solar cells applications. − However, there is still no experimental report about the efficiency of a ZnSiP 2 /Si solar cell because of the lack of ZnSiP 2 epitaxial film on Si.…”