First Principles Analysis of Crystal Structure, Electronic and Optical Properties of CsSnI3–xBrx Perovskite for Photoelectric Applications
نویسندگان
چکیده
The crystal structure, electronic and optical properties of lead-free mixed halide inorganic perovskites, CsSnI3–xBrx (x = 0, 1, 2, 3), were studied within the framework density functional theory. effective electron-electron exchange correlation and, modified Becke–Johnson potential, used for calculations properties. calculated parameters states indicate that system has a property favorable application in solar cells.
منابع مشابه
First-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase
In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...
متن کاملStructure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods
The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...
متن کاملStructure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods
The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...
متن کاملinvestigation of the electronic properties of carbon and iii-v nanotubes
boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
15 صفحه اولcontrol of the optical properties of nanoparticles by laser fields
در این پایان نامه، درهمتنیدگی بین یک سیستم نقطه کوانتومی دوگانه(مولکول نقطه کوانتومی) و میدان مورد مطالعه قرار گرفته است. از آنتروپی ون نیومن به عنوان ابزاری برای بررسی درهمتنیدگی بین اتم و میدان استفاده شده و تاثیر پارامترهای مختلف، نظیر تونل زنی(که توسط تغییر ولتاژ ایجاد می شود)، شدت میدان و نسبت دو گسیل خودبخودی بر رفتار درجه درهمتنیدگی سیستم بررسی شده اشت.با تغییر هر یک از این پارامترها، در...
15 صفحه اولذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Surface investigation: x-ray, synchrotron and neutron techniques
سال: 2021
ISSN: ['1027-4510', '1819-7094']
DOI: https://doi.org/10.1134/s1027451021030149