Abstract
The full potential linear muffin-tin orbital (FP-LMTO) method was applied to study the structural and electronic properties of the compounds MgO, ZnO and their alloy MgxZn1–xO in the zincblende and NaCl structures. Results are obtained using the local density approximation (LDA), the ground-state properties like lattice constant and bulk modulus obtained agree very well with experimental and other theoretical calculations. The effect of composition on lattice constant from Vegard’s law and the bulk modulus was investigated. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. It is concluded that the energy band gap bowing is primarily due to chemical charge-transfer effect. Contribution of volume deformation and structural relaxation to the gap bowing parameter is found to be very small.
Highlights
II-VI semiconductors have been of growing interest because of their wide band gap character and the potential applications for optoelectronic devices.Currently, devices composed from the binary oxides of Mg, Zn, Cd and related alloys are generating considerable interest as they can provide, in principle, an accessible direct band-gap range from around 2.3 eV to 7.7 eV [1].This makes them promising candidates even for deep ultrat violet (UV) lighting applications [2,3].The B1 phase is found to be stable over all (Mg,Zn)O compositions [4], as expected from the preferences of the binary oxides
The present study focus mainly on the compositions dependence on the structural and electronic properties of MgxZn1–xO ternary alloy in the NaCl structure, using the full-potential linear muffin-tin orbital (FP-LMTO) method, within the local-density approximation (LDA) scheme, to determine a set of physical parameters of MgO, ZnO and their ternary alloy, namely the optimized lattice constant, bulk modulus, energy band gap and gap bowing
The energy gaps of ZnO and MgO compounds calculated with the equilibrium lattice constant, are found to be reasonable agreement with the experimental data
Summary
II-VI semiconductors have been of growing interest because of their wide band gap character and the potential applications for optoelectronic devices.Currently, devices composed from the binary oxides of Mg, Zn, Cd and related alloys are generating considerable interest as they can provide, in principle, an accessible direct band-gap range from around 2.3 eV to 7.7 eV [1].This makes them promising candidates even for deep ultrat violet (UV) lighting applications [2,3].The B1 phase is found to be stable over all (Mg,Zn)O compositions [4], as expected from the preferences of the binary oxides. Devices composed from the binary oxides of Mg, Zn, Cd and related alloys are generating considerable interest as they can provide, in principle, an accessible direct band-gap range from around 2.3 eV to 7.7 eV [1]. This makes them promising candidates even for deep ultrat violet (UV) lighting applications [2,3]. There exists the serious problem of phase separation due to the large dissimilarity of stable cristal structure, thay is, wurtzite for ZnO and rocksalt for MgO. To the best of our knowledge, there is no theoretical work on the structural and electronic properties of MgxZn1-xO alloy using FP-LMTO method
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
