Effective Masses and Electronic and Optical Properties of Nontoxic MASnX3 (X = Cl, Br, and I) Perovskite Structures as Solar Cell Absorber: A Theoretical Study Using HSE06

被引：182
|
作者：
Feng, Jing [1 ]
Xiao, Bing [2 ]
机构：
[1] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA
[2] Temple Univ, Dept Phys, Coll Sci & Engn, Philadelphia, PA 19122 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2014年 / 118卷 / 34期
关键词：
CUBIC-TETRAGONAL TRANSITION; CH3NH3PBX3; X; PHASE-TRANSITIONS; HIGH-PERFORMANCE; LOW-COST; LENGTHS;
D O I：
10.1021/jp506498k
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We calculated the effective masses and electronic and optical properties of CH3NH3SnX3 (X = Cl, Br, I) perovskites as a solar cell absorber using the HSE06 hybrid functional. The computed band gaps are direct at the Gamma point, ranging from 1.67 to 3.0 eV. The effective masses of carriers and the band gaps decrease from chlorine to iodine. Moreover, their hole masses are comparable to those of CH3NH3PbX3 (X = Br and I) phases. The optical dielectric constant does not decrease monotonically when going from X = Cl to Br to I for CH3NH3SnX3 perovskites. Under a small isotropic compressive stress, the photon absorption efficiency of CH3NH3SnX3 perovskites is slightly improved due to the reduction of the fundamental band gap.
引用
收藏
页码：19655 / 19660
页数：6
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