DFT yordamida Cu bilan dopirlangan anatase TiO₂ ning elektron va optik xossalarining nazariy tadqiqi
Annotatsiya
CASTEP dasturida amalga oshirilgan zichlik funksional nazariyasi (GGA-PBE) yordamida biz Cu bilan dopirlangan anatase TiO₂ ning birinchi prinsiplarga asoslangan tadqiqotini taqdim etamiz. Elektron tuzilma va optik javobdagi o‘zgarishlar bitta Ti atomining Cu atomiga almashtirilgan (taxminan 5% doplash) primitiv elementar yacheyka modeli yordamida o‘rganildi. Hisob-kitoblarimiz shuni ko‘rsatdiki, mos keluvchi zaryad zichligi izosirtlari dopant joyi atrofida kuchli lokalizatsiyani namoyon etadi va Cu kiritilishi asosan Cu-3d orbitallaridan kelib chiqadigan, taqiq zonasi markazi atrofida aniq ifodalangan qo‘shimcha holatlarni yuzaga keltiradi. Murakkab dielektrik funksiyani tahlil qilish shuni ko‘rsatadiki, Cu ta’sirida hosil bo‘lgan taqiq zonasi markazidagi darajalar bilan bog‘liq o‘tishlar optik yutilish chegarasining sezilarli darajada qizil siljishiga sabab bo‘ladi. Ko‘rinadigan yorug‘lik spektridagi fotojavobni kengaytirish orqali, Cu doplash anatase TiO₂ ning fotokatalitik samaradorligini sezilarli darajada oshirishi mumkin.
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