TY - JOUR
T1 - Reducing Pb concentration in α-CsPbI3 based perovskite solar cell materials via alkaline-earth metal doping
T2 - A DFT computational study
AU - Yang, Weimin
AU - Tang, Yinghua
AU - Zhang, Qitu
AU - Wang, Lixi
AU - Song, Bo
AU - Wong, Chingping
N1 - Publisher Copyright:
© 2017 Elsevier Ltd and Techna Group S.r.l.
PY - 2017/11
Y1 - 2017/11
N2 - Full inorganic perovskite solar cell materials have shown significantly improved performance in recent years. To reduce their reliance on Pb, alkaline-earth metal ions (Ba, Sr, Ca, and Mg) have been employed for the exchange of Pb in α-CsPbI3. In this study, density functional theory calculations were used to study the structures, band structures, and optical absorption properties of these alkaline-earth-metal doped α-CsPbI3 materials with CASTEP (2017) and Dmol3 (2017). The calculation also investigated the effect of spin-orbit coupling. Alkaline-earth metal doping can enlarge the band gap of α-CsPbI3 and convert α-CsPbI3 from a direct gap semiconductor to an indirect gap semiconductor. After alkaline-earth metal doping, the sun-light absorption increased. Among all the alkaline-earth metals studied here, Mg-doped α-CsPbI3 showed the most improved indirect gap band structure, ideal band gap (compared to α-CsPbI3), and sun-light absorption.
AB - Full inorganic perovskite solar cell materials have shown significantly improved performance in recent years. To reduce their reliance on Pb, alkaline-earth metal ions (Ba, Sr, Ca, and Mg) have been employed for the exchange of Pb in α-CsPbI3. In this study, density functional theory calculations were used to study the structures, band structures, and optical absorption properties of these alkaline-earth-metal doped α-CsPbI3 materials with CASTEP (2017) and Dmol3 (2017). The calculation also investigated the effect of spin-orbit coupling. Alkaline-earth metal doping can enlarge the band gap of α-CsPbI3 and convert α-CsPbI3 from a direct gap semiconductor to an indirect gap semiconductor. After alkaline-earth metal doping, the sun-light absorption increased. Among all the alkaline-earth metals studied here, Mg-doped α-CsPbI3 showed the most improved indirect gap band structure, ideal band gap (compared to α-CsPbI3), and sun-light absorption.
KW - Alkaline-earth metal doping
KW - Density functional theory
KW - Full inorganic perovskite
UR - http://www.scopus.com/inward/record.url?scp=85021794344&partnerID=8YFLogxK
U2 - 10.1016/j.ceramint.2017.07.001
DO - 10.1016/j.ceramint.2017.07.001
M3 - 文章
AN - SCOPUS:85021794344
SN - 0272-8842
VL - 43
SP - 13101
EP - 13112
JO - Ceramics International
JF - Ceramics International
IS - 16
ER -