Tính chất quang-điện tử của chấm lượng tử graphene dạng lục giác loại II hấp phụ vanadium
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Abstract
The optoelectronic properties of type II core-crown hexagonal graphene quantum dots doped with vanadium (HBC-xV) were investigated using the density functional theory simulation method. To precisely predict the orbital interactions between the d-orbitals of vanadium atoms, we use Heyd-Scuseria-Ernzerhof as exchange-correlation functional. It was shown that by doping vanadium atoms to these quantum dots, the absorption spectra exhibit remarkable red-shifts towards the visible light range. The absorption mechanism between the core and the crown portions of the dots was also explained. These results highlight the essence of vanadium doped atoms to the electronic and optical properties and enhance the light-to-electricity conversion capacity of these type II core-crown quantum dots.
Tóm tắt
Trong nghiên cứu này, các đặc tính quang-điện tử của các chấm lượng tử dị thể loại II dạng lõi-vỏ (HBC-xV), với lõi là một vòng lục giác graphene pha tạp x số nguyên tử vanadium (V) và vỏ là chấm lượng tử có cấu trúc Hexa-peri-hexabenzocoronene (HBC) được tìm hiểu bằng phương pháp lý thuyết phiếm hàm mật độ DFT. Nghiên cứu sử dụng phiếm hàm tương quan trao đổi Heyd-Scuseria-Ernzerhof để tập trung khảo sát tương tác điện tử-điện tử giữa các electron lớp d trong vanadium. Kết quả cho thấy, sự hình thành chấm lượng tử lõi-vỏ loại II HBC-xV đã dẫn đến sự dịch chuyển đỏ đáng kể của phổ hấp thụ quang về vùng khả kiến so với các chấm lượng tử graphene. Cơ chế dịch chuyển điện tử giữa phần lõi và phần vỏ trong chấm lượng tử cũng đã được chỉ ra. Những kết quả này giúp hiểu rõ hơn cơ chế phát quang, mối quan hệ chặt chẽ giữa cấu trúc vùng năng lượng và phổ hấp thụ quang của chấm lượng tử graphene với mong muốn cải thiện độ chọn lọc ánh sáng và hiệu suất chuyển đổi của pin mặt trời thế hệ mới.
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