Tunable electronic properties of two dimensional Molybdenum disulfide (MoS2) make it a potential material. In this study, we inspect electronic and structural properties of TMN-doped MoS2 (T = Transition metal (Cu-copper), M = Metalloid (B-boron) and N = Nonmetal (C-carbon)) by using first principles DFT (density functional theory) calculations. Cu is substituted by Mo with varying concentration, which ranges from 2.08 to 8.33%, whereas B and C are replaced by S atoms with varying concentration of 2.08 to 4.16%. The substitutions result into significant variations in electronic and structural properties of MoS2. Moreover, the importance of substitutional site has been elaborated. The substitution of these impurities, variation in concentration and the replaced sites of MoS2 cause to modify the structure and energy gaps. Resulting bandgap fluctuates remain between 0.16 eV to 0.48 eV relative to 1.95 eV of pristine MoS2. The PDOS calculations show good bonding relation among the host MoS2 and the foreign impurity TMN. Therefore, substitution of impurities gives the opportunity to vary the bandgap as required for its valuable applications as semiconducting materials.
The first Principle calculations are made to study the structural electronic and optical properties for indium doped aluminum antimonide. The most appropriate method of density functional theory (DFT) naming Full Potential Linearized Augmented Plane Wave (FP-LAPW) is used. The structural properties like Lattice constant (a), pressure derivative, bulk modulus (B) examined by Local density approximation (LDA) along with generalized gradient approximation (GGA). Generalized gradient approximation along with TB-mBJ is used to determine electronic parameters like band structure along and density of states. According to the computed results the binary compound AlSb is optically inactive and exhibits an indirect (Γ -X) band gap. By increasing the concentration of indium with different percentages, the indirect band gape shifted to direct (Γ – Γ) band gap which shows material is optically active. The optical properties of material including dielectric (Real and imaginary part) constant, reflectivity, refractive index, energy loss, absorption coefficient, and optical conductivity have changed significantly. Electronic and optical properties are modified by (TB-mBJ) approach. The results obtained are examined with experimental data and utilized as a starting point to propose that the material is the superlative choice for optoelectronic devices/applications.
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