Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313471640> ?p ?o ?g. }
- W4313471640 endingPage "372" @default.
- W4313471640 startingPage "372" @default.
- W4313471640 abstract "Density functional theory calculations have been performed to study the effect of replacing lead by alkaline earth metals on the stability, electronic and optical properties of the formamidinium lead triiodide (FAPbI3) (111) and (100) surfaces with different terminations in the form of FAPb1-xAExI3 structures, where AE is Be, Mg or Ca. It is revealed that the (111) surface is more stable, indicating metallic characteristics. The (100) surfaces exhibit a suitable bandgap of around 1.309 and 1.623 eV for PbI5 and PbI6 terminations, respectively. Increases in the bandgaps as a result of Mg- and Ca-doping of the (100) surface were particularly noted in FAPb0.96Ca0.04I3 and FAPb0.8Ca0.2I3 with bandgaps of 1.459 and 1.468 eV, respectively. In the presence of Be, the band gap reduces critically by about 0.315 eV in the FAPb0.95Be0.05I3 structure, while increasing by 0.096 eV in FAPb0.96Be0.04I3. Optimal absorption, high extinction coefficient and light harvesting efficiency were achieved for plain and doped (100) surfaces in the visible and near UV regions. In order to improve the optical properties of the (111)-PbI3 surface in initial visible areas, we suggest calcium-doping in this surface to produce FAPb0.96Ca0.04I3, FAPb0.92Ca0.08I3, and FAPb0.88Ca0.12I3 structures." @default.
- W4313471640 created "2023-01-06" @default.
- W4313471640 creator A5013168598 @default.
- W4313471640 creator A5020724622 @default.
- W4313471640 creator A5059343101 @default.
- W4313471640 date "2023-01-02" @default.
- W4313471640 modified "2023-10-14" @default.
- W4313471640 title "A DFT Study of Alkaline Earth Metal-Doped FAPbI3 (111) and (100) Surfaces" @default.
- W4313471640 cites W1057224502 @default.
- W4313471640 cites W1517556801 @default.
- W4313471640 cites W1629273100 @default.
- W4313471640 cites W1766513776 @default.
- W4313471640 cites W1802734970 @default.
- W4313471640 cites W1827617813 @default.
- W4313471640 cites W1849148947 @default.
- W4313471640 cites W1965044752 @default.
- W4313471640 cites W1965464747 @default.
- W4313471640 cites W1974141049 @default.
- W4313471640 cites W1981368803 @default.
- W4313471640 cites W1988740444 @default.
- W4313471640 cites W2006619554 @default.
- W4313471640 cites W2021960576 @default.
- W4313471640 cites W2041534090 @default.
- W4313471640 cites W2041726686 @default.
- W4313471640 cites W2042468043 @default.
- W4313471640 cites W2054373279 @default.
- W4313471640 cites W2057327293 @default.
- W4313471640 cites W2061216275 @default.
- W4313471640 cites W2071858459 @default.
- W4313471640 cites W2073726416 @default.
- W4313471640 cites W2081640113 @default.
- W4313471640 cites W2083045086 @default.
- W4313471640 cites W2083222334 @default.
- W4313471640 cites W2095601709 @default.
- W4313471640 cites W2096747776 @default.
- W4313471640 cites W2098911987 @default.
- W4313471640 cites W2100438467 @default.
- W4313471640 cites W2125005132 @default.
- W4313471640 cites W2125469086 @default.
- W4313471640 cites W2129970907 @default.
- W4313471640 cites W2134161979 @default.
- W4313471640 cites W2136672396 @default.
- W4313471640 cites W2141393197 @default.
- W4313471640 cites W2144574847 @default.
- W4313471640 cites W2171105325 @default.
- W4313471640 cites W2184746371 @default.
- W4313471640 cites W2216495470 @default.
- W4313471640 cites W2220011543 @default.
- W4313471640 cites W2280467629 @default.
- W4313471640 cites W2300811060 @default.
- W4313471640 cites W2301656337 @default.
- W4313471640 cites W2312609157 @default.
- W4313471640 cites W2319943481 @default.
- W4313471640 cites W2320460860 @default.
- W4313471640 cites W2321578105 @default.
- W4313471640 cites W2335291115 @default.
- W4313471640 cites W2335791650 @default.
- W4313471640 cites W2337906917 @default.
- W4313471640 cites W2406930675 @default.
- W4313471640 cites W2472284553 @default.
- W4313471640 cites W2512549170 @default.
- W4313471640 cites W2519841778 @default.
- W4313471640 cites W2554532276 @default.
- W4313471640 cites W2591346414 @default.
- W4313471640 cites W2726036492 @default.
- W4313471640 cites W2736087883 @default.
- W4313471640 cites W2746105215 @default.
- W4313471640 cites W2764321064 @default.
- W4313471640 cites W2765451823 @default.
- W4313471640 cites W2805204022 @default.
- W4313471640 cites W2884333536 @default.
- W4313471640 cites W2889539155 @default.
- W4313471640 cites W2900760329 @default.
- W4313471640 cites W2913213923 @default.
- W4313471640 cites W2918872551 @default.
- W4313471640 cites W2946465527 @default.
- W4313471640 cites W2952213661 @default.
- W4313471640 cites W2955366406 @default.
- W4313471640 cites W2962050813 @default.
- W4313471640 cites W2964800024 @default.
- W4313471640 cites W2968053762 @default.
- W4313471640 cites W2978170693 @default.
- W4313471640 cites W2998835295 @default.
- W4313471640 cites W2999555357 @default.
- W4313471640 cites W3013581355 @default.
- W4313471640 cites W3017114713 @default.
- W4313471640 cites W3036150213 @default.
- W4313471640 cites W3084377376 @default.
- W4313471640 cites W3086335719 @default.
- W4313471640 cites W3094545767 @default.
- W4313471640 cites W3105439970 @default.
- W4313471640 cites W3122105128 @default.
- W4313471640 cites W3127456802 @default.
- W4313471640 cites W3130404309 @default.
- W4313471640 cites W3136849062 @default.
- W4313471640 cites W4240144721 @default.
- W4313471640 cites W4280510933 @default.
- W4313471640 doi "https://doi.org/10.3390/molecules28010372" @default.