Study of electronic and optical properties of the penta-graphene quantum dots
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Abstract
In this study, electronic and optical properties of the penta-graphene quantum dots with different sizes or doping by boron (B), nitrogen (N), boron – nitrogen (BN) at various positions are systematically investigated by using the density functional theory in combination with the non-equilibrium Green’s function formalism. Specifically, band structure, density of states, and absorption spectra of all samples are studied in detail. The result shows that electronic and optical properties of the penta-graphene quantum dots not only depend on quantum dot sizes but also dopants. The diversity of electronic and optical properties of the studied samples demonstrates the penta-graphene quantum dots as an excellent candidate for developing electro-optic device.
Tóm tắt
Trong nghiên cứu này, đặc tính điện tử và tính chất quang của chấm lượng tử penta-graphene với kích thước khác khau hoặc được pha tạp boron (B), nitrogen (N) và đồng pha tạp boron - nitrogen (BN) tại các vị trí khác nhau được khảo sát một cách có hệ thống bằng cách sử dụng lý thuyết phiếm hàm mật độ và hàm Green không cân bằng. Cụ thể, cấu trúc vùng, mật độ trạng thái, phổ hấp thụ của tất cả mẫu được nghiên cứu một cách chi tiết. Kết quả cho thấy đặc tính điện tử và tính chất quang của chấm lượng tử penta-graphene không những phụ thuộc vào kích thước mà còn phụ thuộc vào loại nguyên tố và vị trí pha tạp. Sự đa dạng về đặc tính điện tử và tính chất quang của các mẫu nghiên cứu cho thấy chấm lượng tử penta-graphene là một ứng viên sáng giá cho sự phát triển các thiết bị quang điện tử.
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