نوع مقاله : مقاله کامل پژوهشی

نویسندگان

1 دانشجوی کارشناسی، گروه مهندسی الکترونیک، دانشکده مهندسی برق، دانشگاه صنعتی خواجه نصیرالدین طوسی، تهران، تهران، ایران

2 دانشجوی کارشناسی ارشد، گروه مهندسی الکترونیک، دانشکده مهندسی برق، دانشگاه صنعتی خواجه نصیرالدین طوسی، تهران، تهران، ایران

3 دانشیار، گروه مهندسی الکترونیک، دانشکده مهندسی برق، دانشگاه صنعتی خواجه نصیرالدین طوسی، تهران، تهران، ایران

چکیده

ماده چهارگانه Cu2ZnSnS4 (CZTS)، به­دلیل برخورداری از عناصر سازنده غیرسمّی و همچنین فراوانی آن­ها روی زمین، در زمینه سلول‌های خورشیدی مورد توجه بسیاری از پژوهشگران قرار گرفته است. در این مقاله، خواص نوری و الکتریکی ساختار خالص و آلایش­ شده CZTS با عناصر گروه پنجم جدول تناوبی به­ کمک نظریه تابع چگالی و تقریب GGA بررسی شد. مقایسه نمودارهای چگالی حالات الکترون‌ها و ساختار نواری در حالت توده‌ای خالص و آلایش ­شده با نیتروژن و فسفر، حاکی از کاهش گاف نواری مستقیم ساختار بود. مطالعه خواص نوری نشان داد که ضریب جذب از مقدار  cm-1104 × 1/7 برای ساختار خالص به مقادیر 104 × 12 و cm-1104 × 8 به‌ترتیب به­ ازای جایگزینی نیتروژن و فسفر با اتم گوگرد، برای فوتون‌های کم‌انرژی افزایش یافت. جانشینی اتم‌های آرسنیک، آنتیموان و بیسموت به‌جای اتم قلع با کمترین انرژیِ تشکیل، به­ دلیل تبهگنی ترازها سبب ایجاد تراز ناخالصی در گاف نواری ‌شد. برای فوتون‌های کم‌انرژی در ساختار خالص، با افزایش تعداد حالات انتقال الکترون از نوار ظرفیت به هدایت، به ضریب جذب تا مقدار متوسط cm-1 104 × 5/2 افزوده شد. درنتیجه، کاهش گاف نواری در برخی موارد و افزایش ضریب جذب برای فوتون‌های کم‌انرژی بعد از افزودن ناخالصی، سبب بهبود کارایی ساختار CZTS به‌عنوان لایه جاذب در سلول‌های خورشیدی می‌شود.

کلیدواژه‌ها

موضوعات

عنوان مقاله [English]

Investigation of Electrical and Optical Properties of CZTS with Doping of the Fifth Group Elements of the Periodic Table: A Density Functional Theory Study

نویسندگان [English]

  • Milad Barati 1
  • Nima Nouri 2
  • Negin Manavizadeh 3

1 B. Sc. Student, Department of Electronics, Faculty of Electrical Engineering, K. N. Toosi University of Technology, Tehran, Tehran, Iran

2 M. Sc. Student, Department of Electronics, Faculty of Electrical Engineering, K. N. Toosi University of Technology, Tehran, Tehran, Iran

3 Associate Professor, Deprtment of Electronics, Faculty of Electrical Engineering, K. N. Toosi University of Technology, Tehran, Tehran, Iran

چکیده [English]

Cu2ZnSnS4 (CZTS), a quaternary material, has attracted the attention of many solar cell researchers due to its non-toxic constituents as well as their abundance on Earth. In this paper, the optical and electrical properties of the pure structure doped with the elements of the fifth group of the periodic table were investigated using the density functional theory and GGA approximation. Comparison of density of states for electrons in addition to band structures in both pure, nitrogen-doped, and phosphorus-doped bulk revealed a reduction in the direct band gap of the structure. The study of the obtained optical properties indicated the absorption coefficient increased from  for the pure structure to  and  , respectively, for the replacement of nitrogen and phosphorus with sulfur atoms considering photons with lower energy. Substitution of arsenic, antimony and bismuth atoms instead of tin atoms, which has the lowest formation energy, causes an impurity level in the band gap due to the deganarated states. As a result, by increasing the number of electron transfer states from the valence to the conduction band, the absorption coefficient is increased to an average of for photons with lower energy in the pure structure. Consequently, reducing the gap in some cases, as well as increasing the absorption coefficient for low-energy photons after the addition of impurities, improves the performance of the CZTS plant as an adsorbent layer in solar cells.
 

کلیدواژه‌ها [English]

  • CZTS
  • Formation Energy
  • Density of state
  • Optical properties
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