In this paper,the crystal structure,electrical properties,and optical properties of Co,Fe,and Ni substitutively doped 2D TiSi2N4 are investigated based on the first principles of density-functional theory(DFT).The band gap of intrinsic 2D TiSi2N4 is 2.799 eV,which is an indirect band gap semiconductor and be-comes a direct band gap semiconductor after doping with three metals,and the main contribution to the spin-down energy band comes from the N-p orbitals,and the Co-and Ni-doped 2D TiSi2N4 introduces 2 and 4 sid-erophore impurity energy levels into the forbidden band,which narrows the width of the forbidden band and in-creases the carrier concentration,respectively,but does not affect the electrical conductivity of 2D TiSi2N4,and the TiSi2N4 doped with Co,Fe,and Ni has significantly enhanced absorption in the visible and partially UV bands,and the reflection of UV light has been reduced.In addition,through the calculation of the SLME effi-ciency of Fe-and Ni-doped 2D TiSi2N4,it is found that they can be used as an optional material for the absorber layer in a solar cell with a thickness of 1 μm.
关键词
密度泛函理论/2D/TiSi2N4/掺杂/电学性质/光学性质
Key words
density flood theory/2D TiSi2N4/doping/electrical properties/optical properties
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