Abstract
We calculate the density of states (DOS) and the Mulliken population of the diamond and the co-doped diamonds with different concentrations of lithium (Li) and phosphorus (P) by the method of the density functional theory, and analyze the bonding situations of the Li-P co-doped diamond thin films and the impacts of the Li-P co-doping on the diamond conductivities. The results show that the Li-P atoms can promote the split of the diamond energy band near the Fermi level, and improve the electron conductivities of the Li-P co-doped diamond thin films, or even make the Li-P co-doped diamond from semiconductor to conductor. The effect of Li-P co-doping concentration on the orbital charge distributions, bond lengths and bond populations is analyzed. The Li atom may promote the split of the energy band near the Fermi level as well as may favorably regulate the diamond lattice distortion and expansion caused by the P atom.
Highlights
Diamond has a great potential for applications
As the Li–P atoms are incorporated into the diamond, this makes the Fermi level of the Li–P co-doped diamond move into the vicinity of the bottom of the conduction band and the conductance property of the Li–P co-doped diamond thin film has been greatly improved
When the concentration of the impurity atoms is low, the Li–P co-doped diamond thin film presents the characteristic of the semiconductors
Summary
Diamond has a great potential for applications. It has a wide band gap, high breakdown voltage, high carrier mobility, high thermal conductivity and chemical inertness and so on. Pernot and his collaborators found that at the phosphorus atom concentrations being less than 1017 cm−3, the electron mobility was determined by the lattice scattering; when the phosphorus atom concentrations were between 1017 cm−3 and 1018 cm−3, the electron mobility was determined by both the lattice scattering and by the scattering of ionized impurity atoms; when the phosphorus atom concentrations were higher than 1018 cm−3, the electron mobility was determined by the scattering of neutral impurity atoms [13] Both the experiments and theories of only single phosphorus atoms doped diamond have greatly increased and improved, the electron conductivities of the phosphorus-doped diamond thin films remain low in experiments and cannot meet the requirements for the preparations of semiconductor devices. In this paper, based on the first principle of the density functional theory (DFT), we calculate the Mulliken population and the DOS of the co-doped diamonds with different concentrations of Li and P, analyze their electronic structures, and determine the bonding properties and the charge distributions among lithium atoms, phosphorus atoms and carbon atoms and the impacts on the electrical properties after doping
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