Nghiên cứu mô phỏng tính chất quang điện tử của các chấm lượng tử dựa trên vật liệu PdSe2 đơn lớp dạng ngũ giác pha tạp đơn và đôi nguyên tử=Simulation study of optoelectronic properties of quantum dots based on one-, two-atom-doped pentagonal single-layer PdSe2 material

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Tác giả: Thư Hoàng Hà, Công Đạt Vinh Nguyễn, Thành Tiên Nguyễn, Thị Bích Thảo Phạm, Trường An Thái

Ngôn ngữ: vie

Ký hiệu phân loại:

Thông tin xuất bản: Khoa học (Đại học Cần Thơ), 2024

Mô tả vật lý: tr.41-52

Bộ sưu tập: Metadata

ID: 244368

Thêm vào giỏ

In this study, employing density functional theory, the optoelectronic properties of quantum dots based on one-, two-atom-doped pentagonal single-layer PdSe 2 material are studied. The results reveal that QD-Ru1 and QD-Ru1O2 are the most stable structures, exhibiting absorption peaks in the infrared range with wavelengths around 3,000 nm. Introducing atomic impurities of Ruthenium (Ru), Rhodium (Rh), Silver (Ag), Oxygen (O), and Sulphur (S) at respective positions leads to a narrowing of the bandgap width in most cases compared to the original structure, except for QD-Rh1 and QD-Rh1O2. Moreover, the absorption peak shifts resulting from the introduction of single and double impurities O and S predominantly occur along the Oz axis, with corresponding wavelengths falling within the range of approximately 2,000 nm to 3,000 nm in the infrared region. These findings highlight the utility of atomic impurity doping as a promising method to discover novel structures for the development of optoelectronic applications using Palladium diselenide quantum dots.Nghiên cứu sử dụng lý thuyết phiếm hàm mật độ, tính chất điện tử và phổ hấp thụ của các chấm lượng tử Palladium diselenide đơn lớp, dạng ngũ giác, pha tạp đơn và đôi nguyên tử được khảo sát. Kết quả cho thấy, QD-Ru1 và QD-Ru1O2 là hai cấu trúc ổn định nhất với đỉnh phổ hấp thụ nằm trong khoảng bước sóng 3.000 nm thuộc vùng hồng ngoại. Từ cấu trúc PdSe 2 ban đầu thực hiện pha tạp các nguyên tử Ruthenium (Ru), Rhodium (Rh), Silver (Ag), Oxygen (O), Sulphur (S) tại vị trí tương ứng, độ rộng vùng cấm đều có xu hướng thu hẹp so với cấu trúc ban đầu ngoại trừ QD-Rh1 và QD-Rh1O2. Thêm vào đó, đỉnh phổ hấp thụ của các cấu trúc QD-Ru1, QD-Rh1 pha tạp đơn và các cấu trúc pha tạp đôi O và S chỉ xảy ra dịch chuyển theo phương Oz với bước sóng tương ứng từ khoảng 2.000 nm đến 3.000 nm thuộc vùng hồng ngoại. Điều này cho thấy việc pha tạp nguyên tử là một trong những phương pháp hữu ích để tìm ra những cấu trúc có tính chất mới nhằm phát triển những ứng dụng của chấm lượng tử PdSe 2 trong các thiết bị quang điện tử.

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