| 000 | 02284nam a22001697a 4500 | ||
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| 999 |
_c21838 _d21838 |
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| 005 | 20221006172012.0 | ||
| 008 | 221006b ||||| |||| 00| 0 eng d | ||
| 020 | _ahbk | ||
| 082 |
_a530.4 _bF5191 |
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| 100 |
_aAmir Saeed, _bM. Phil Physics, _c2015-2017 _dSupervised by Dr. Naveed Ahmad |
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| 245 |
_aFirst principles study of electronic and optical properties of orthorhombic molybdenum trioxide(MoO3) _c/ Amir Saeed |
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| 260 |
_aLahore : _bDivision of Science & Technology, University of Education, _c2018 |
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| 300 |
_axiv, 78 p. _eCD |
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| 520 | _aIn the present work, we have investigated the electronic and optical properties of orthorhombic Molybdenum Trioxide (MoO3) with the help of first principles calculation based on Density Function Theory (DFT). Molybdenum Trioxide (MoO3) is a transition metal oxide, Owing to layered structure; it is getting attention for different applications in the fields like electrochromic display devices, OLEDs (Organic Light Emitting Diodes) and Lithium Ion Batteries. CASTEP code is used for the theoretical study of electronic and optical properties of orthorhombic Molybdenum Trioxide (MoO3). Ultra-soft Pseudopotential calculations are considered with six types of exchange correlation functionals as incorporated in Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA). Electronic properties like band gap structure, Partial Density of State (PDOS) and optical properties Dielectric Function, Refractive Index and Absorption Coefficient of optimized structure are calculated. Indirect Band gap of MoO3 is calculated by GGA-RPBE functional (Eg = 1.98 eV) shows some agreement with experimental value (3.03 eV). PDOS of MoO3 revealed the major contribution of p-orbital of oxygen and d-orbital of molybdenum in formation of valence and conduction band of subjected crystal. Dielectric constant and refractive index of MoO3 calculated by GGA-PRBE functional are 4 and 2 respectively. Our investigated absorption spectrum infers that this material is not attractive for visible light absorption. Keywords: MoO3, Density Functional Theory, Bandgap, DOS, Refractive Index, Dielectric Constant. | ||
| 650 | _aPhysics--Optical Properties--Orthorhombic Molybdenum Trioxide | ||
| 942 | _cTH | ||