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بررسی خواص الکترونیکی و مشخصه ی جریان بین لایه ای مواد دوبعدی نامتقارن MoSi2PmAsn و MoSi2AsmSbn | ||
| مدل سازی در مهندسی | ||
| مقاله 4، دوره 20، شماره 71، دی 1401، صفحه 43-60 اصل مقاله (4.9 M) | ||
| نوع مقاله: مقاله پژوهشی | ||
| شناسه دیجیتال (DOI): 10.22075/jme.2022.25649.2192 | ||
| نویسنده | ||
| نیره قبادی* | ||
| گروه برق، دانشکده مهندسی، دانشگاه زنجان | ||
| تاریخ دریافت: 02 دی 1400، تاریخ بازنگری: 26 اردیبهشت 1401، تاریخ پذیرش: 31 خرداد 1401 | ||
| چکیده | ||
| این مقاله به بررسی خواص ساختاری و الکترونیکی مواد دو بعدی نامتقارن MoSi2PmAsn و MoSi2AsmSbn با استفاده از نظریه تابع چگالی میپردازد. در ابتدا، پایداری ساختارها توسط پراکندگی فونون اثبات شده است. در ادامه، ساختار نوارهای انرژی مواد به دست آمده است که نشان میدهد به جز ساختار MoSi2As3Sb، بقیه ساختارها ماهیت نیمههادی دارند. همچنین چگالی حالتهای مبتنی بر اوربیتال نشان میدهد که نوار هدایت و ظرفیت همه ساختارها عمدتا از اوربیتال d اتم مولیبدن تشکیل شده است. به منظور اثبات وجود یک میدان الکتریکی عمودی ذاتی در این مواد، توزیع پتانسیل، توزیع بار و توابع کار در دو صفحه اتمی بالا و پایین ساختارها محاسبه و مورد تجزیه و تحلیل قرار گرفته است. در ادامه برای تنظیم خواص الکتریکی ساختارها، کرنش دومحوره داخل صفحهای اعمال شده است. شکاف انرژی مواد در کرنش کوچکی به مقدار ماکزیمم خود میرسد، سپس در کرنشهای بزرگتر کاهش یافته و در کرنش فشاری و کششی مشخصی به صفر میرسد و گذار از نیمههادی به فلز روی میدهد. در انتها، ترابرد بین لایهای در این مواد مورد مطالعه قرار گرفته است و جریان بین صفحهای به دست آمده است. نتایج به دست آمده نشان میدهد که ترابرد بین لایهای و در نتیجه میزان جریان عمودی به پیکربندی ساختار وابسته میباشد و در ساختار X3Yبیشترین جریان به دست میآید. نتایج به دست آمده و عدم تقارن ناشی از میدان داخلی در مقادیر جریان مثبت و منفی اثبات میکند که این مواد گزینههای مناسبی برای استفاده در ادوات نانوالکترونیک و به ویژه یکسوسازها میباشند. | ||
| کلیدواژهها | ||
| مواد دو بعدی؛ مواد نامتقارن؛ کرنش دومحوره صفحهای؛ جریان بین لایهای؛ نظریه تابع چگالی | ||
| عنوان مقاله [English] | ||
| Investigation of Electronic Properties and Interlayer Current Characteristics of Janus two-dimensional MoSi2PmAsn and MoSi2AsmSbn | ||
| نویسندگان [English] | ||
| Nayereh Ghobadi | ||
| Department of Electrical Engineering, University of Zanjan, Zanjan, Iran | ||
| چکیده [English] | ||
| In this work, the structural and electronic properties of Janus two-dimensional MoSi2PmAsn and MoSi2AsmSbn have been studied using density functional theory. Their stability is confirmed using phonon dispersion. The band structure of these materials shows that except MoSi2As3Sb, the rest of the materials are semiconductors. In the following, the projected density of states is studied and the contribution of orbitals to the conduction and valence band has been explored, where both the valence and conduction bands edges are dominated by the d-orbital of Mo atoms. The electrostatic potential distribution, the charge analysis, and surface work function difference confirm that there is an internal vertical electric field in these structures. In order to adjust the electrical properties of these structures, in-plane biaxial strain is applied. The bandgaps exhibit a maximum at a small compressive or tensile strain. Then the bandgaps decrease at large compressive and tensile strains and semiconductor to metal transition occurs at specific strains. Finally, the interlayer transport in these materials is investigated and the interlayer current is obtained. The results show that the interlayer transport and vertical current depend on the configuration of the group V atoms and the X3Y structure exhibits the largest current. The results and the asymmetry caused by the internal field in positive and negative current values, prove that these materials are promising candidates for application in nanoelectronic devices, especially rectifiers. | ||
| کلیدواژهها [English] | ||
| Two-dimensional materials, Janus materials, In-Plane Biaxial Strain, Interlayer current, Density functional theory | ||
| مراجع | ||
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