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
相关论文
共 50 条
  • [31] First-principles study on the mechanical, electronic and optical properties of double halide perovskite Cs2TlSbX6 (X = Cl, Br, I)
    Tang, Tianyu
    Hu, Deyuan
    Zhao, Xianhao
    Li, Li
    Tang, Yanlin
    PHYSICA SCRIPTA, 2022, 97 (12)
  • [32] First principles calculations to investigate structural, mechanical, electronic, optical and magnetic properties of LiGeX3 (X = Cl, Br, and I) perovskite under pressure effect
    Hasan, Md Ratul
    Apon, Imtiaz Ahamed
    Islam, Md. Mafidul
    Al-Humaidi, Jehan Y.
    Islam, Md. Rasidul
    MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 2025, 313
  • [33] Study of optical and thermoelectric properties of double perovskites Cs2KTlX6 (X = Cl, Br, I) for solar cell and energy harvesting
    Albalawi, Hind
    Mustafa, Ghulam M.
    Saba, Sadaf
    Kattan, Nessrin A.
    Mahmood, Q.
    Somaily, H. H.
    Morsi, Manal
    Alharthi, Sarah
    Amin, Mohammed A.
    MATERIALS TODAY COMMUNICATIONS, 2022, 32
  • [34] Study of optical and thermoelectric properties of double perovskites Cs2KTlX6 (X = Cl, Br, I) for solar cell and energy harvesting
    Albalawi H.
    Mustafa G.M.
    Saba S.
    Kattan N.A.
    Mahmood Q.
    Somaily H.H.
    Morsi M.
    Alharthi S.
    Amin M.A.
    Materials Today Communications, 2022, 32
  • [35] Electronic and optical characteristics of CaLiX3 (X = Cl, Br, I) perovskite compounds using the Tran-Blaha modified Becke-Johnson potential
    Allaf, Hatem
    Allali, Djamel
    Radjai, Missoum
    Bouhemadou, Abdelmadjid
    Saad Essaoud, Saber
    Bedjaoui, Abdelhak
    Bin-Omran, Saad
    Khenata, Rabah
    Al-Douri, Yarub
    Chaba Mouna, Sarah
    PHYSICA SCRIPTA, 2024, 99 (08)
  • [36] Pressure-dependent comparative study of the mechanical, electronic, and optical properties of CsPbX3 (X = Cl, Br, I): a DFT study for optoelectronic applications
    Aktary, M.
    Kamruzzaman, M.
    Afrose, R.
    MATERIALS ADVANCES, 2023, 4 (19): : 4494 - 4508
  • [37] Electronic and optical properties of CsGeX2M (X ,M = Br, Cl, I) perovskites for solar cell applications: First-principles study using PBE and TB-mBJ potentials
    Elfatouaki, F.
    Farkad, O.
    Ibnouelghazi, E. A.
    Abouelaoualim, D.
    Outzourhit, A.
    MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2022, 143
  • [38] Study of optical and thermoelectric properties of double perovskites Cs2KT1X6 (X = Cl, Br, I) for solar cell and energy harvesting
    Albalawi, Hind
    Mustafa, Ghulam M.
    Saba, Sadaf
    Kattan, Nessrin A.
    Mahmood, Q.
    Somaily, H. H.
    Morsi, Manal
    Alharthi, Sarah
    Amin, Mohammed A.
    MATERIALS TODAY COMMUNICATIONS, 2022, 32
  • [39] DFT study of electronic structure and optical properties of layered two-dimensional CH3NH3PbX3 (X=Cl, Br, I)
    Faghihnasiri, Mahdi
    Izadifard, Morteza
    Ghazi, Mohammad Ebrahim
    ENERGY SOURCES PART A-RECOVERY UTILIZATION AND ENVIRONMENTAL EFFECTS, 2019, 41 (22) : 2734 - 2745
  • [40] Electronic Structures and Photoelectric Properties in Cs3Sb2X9 (X = Cl, Br, or I) under High Pressure: A First Principles Study
    Wu, Yanwen
    Xiang, Guangbiao
    Zhang, Man
    Wei, Dongmei
    Cheng, Chen
    Leng, Jiancai
    Ma, Hong
    NANOMATERIALS, 2022, 12 (17)
12345