Influences of Hydrostatic Pressure on the Photoelectric Properties of Cubic Phase CsPbBr3 Materials Based on First Principles

Wei He; Xiangnong Wu; Yiwen Zhang

doi:10.3788/LOP231049

[1] Li J Z[M]. Handbook of optics volume II, 2519-2597(2010).

[2] Ahmad M, Rehman G, Ali L et al. Structural, electronic and optical properties of CsPbX3 (X=Cl, Br, I) for energy storage and hybrid solar cell applications[J]. Journal of Alloys and Compounds, 705, 828-839(2017).

[3] Murtaza G, Ahmad I. First principle study of the structural and optoelectronic properties of cubic perovskites CsPbM3 (M=Cl, Br, I)[J]. Physica B: Condensed Matter, 406, 3222-3229(2011).

[4] Lang L, Yang J H, Liu H R et al. First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites[J]. Physics Letters A, 378, 290-293(2014).

[5] Roknuzzaman M, Ostrikov K, Wang H X et al. Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations[J]. Scientific Reports, 7, 14025(2017).

[6] Zhou Y, Chen J, Bakr O M et al. Metal halide perovskites for X-ray imaging scintillators and detectors[J]. ACS Energy Letters, 6, 739-768(2021).

[7] Zhu X L, Lin Y X, San Martin J et al. Lead halide perovskites for photocatalytic organic synthesis[J]. Nature Communications, 10, 2843(2019).

[8] Cui J Y, Liu Y, Deng Y Z et al. Efficient light-emitting diodes based on oriented perovskite nanoplatelets[J]. Science Advances, 7, eabg8458(2021).

[9] He J T, Lü Q N, Zhang M D et al. Narrow-band perovskite photodetector based on SPR and interference mode composite enhancement[J]. Chinese Journal of Lasers, 49, 2304004(2022).

[10] Qin Z Y, Zhang C F, Chen L et al. Electrical switching of optical gain in perovskite semiconductor nanocrystals[J]. Nano Letters, 21, 7831-7838(2021).

[11] Tsai H, Nie W Y, Blancon J C et al. High-efficiency two-dimensional Ruddlesden-Popper perovskite solar cells[J]. Nature, 536, 312-316(2016).

[12] Lin K B, Xing J, Quan L N et al. Perovskite light-emitting diodes with external quantum efficiency exceeding 20 percent[J]. Nature, 562, 245-248(2018).

[13] Xing J, Yan F, Zhao Y W et al. High-efficiency light-emitting diodes of organometal halide perovskite amorphous nanoparticles[J]. ACS Nano, 10, 6623-6630(2016).

[14] de Arquer F P G, Talapin D V, Klimov V I et al. Semiconductor quantum dots: technological progress and future challenges[J]. Science, 373, eaaz8541(2021).

[15] Chen S H, Liu X C, Wang L N et al. Research progress of perovskite materials in hot carrier solar cells[J]. Laser & Optoelectronics Process, 60, 1316006(2023).

[16] Kim G, Min H, Lee K S et al. Impact of strain relaxation on performance of α-formamidinium lead iodide perovskite solar cells[J]. Science, 370, 108-112(2020).

[17] Wu Z L, Yang J, Sun X et al. An excellent impedance-type humidity sensor based on halide perovskite CsPbBr3 nanoparticles for human respiration monitoring[J]. Sensors and Actuators B: Chemical, 337, 129772(2021).

[18] Li X Y, Yu Y L, Hong J Q et al. Optical temperature sensing of Eu3+-doped oxyhalide glasses containing CsPbBr3 perovskite quantum dots[J]. Journal of Luminescence, 219, 116897(2020).

[19] Tao Y, Ye H, Ding Y et al. Refractive index sensing simulations of CsPbBr3 quantum dots/gold bilayer coated triangular-lattice photonic crystal fibers[J]. Photonic Sensors, 12, 220309(2022).

[20] Liu B, Qian L Y, Zhao Y L et al. A polarization-sensitive, self-powered, broadband and fast Ti3C2Tx MXene photodetector from visible to near-infrared driven by photogalvanic effects[J]. Frontiers of Physics, 17, 53501(2022).

[21] Zhou Y F, Parkes M A, Zhang J S et al. Single-crystal organometallic perovskite optical fibers[J]. Science Advances, 8, eabq8629(2022).

[22] Chu H Q, Zhao S G, Li S et al. First-principles study of photoelectric properties of cubic perovskites CsSnX3(X=I, Br, Cl) under hydrostatic pressure[J]. Journal of Atomic and Molecular Physics, 40, 121-129(2023).

[23] Tan M P, Wang S J, Rao F F. First-principles study on the modulation of the electronic structure of organic-inorganic hybrid perovskite(MAPbBr3) under pressure[J]. Journal of Synthetic Crystals, 47, 1589-1595(2018).

[24] Ren H, Mu Y N, Du P et al. Luminescence mechanism of perovskite quantum dot thin films pumped by electron beam[J]. Acta Optica Sinica, 42, 1927001(2022).

[25] Zhao Y Y, Wang C J, Hu X Y et al. Recent progress in CsPbX3 perovskite nanocrystals for enhanced stability and photocatalytic applications[J]. ChemNanoMat, 7, 789-804(2021).

[26] Kong Y, Zhang B H, Zeng Z H et al. Recent advances in electrochemiluminescence of halide perovskites[J]. Chinese Journal of Analytical Chemistry, 48, e20021-e20031(2020).

[27] Liang J H, Chen D, Yao X et al. Recent progress and development in inorganic halide perovskite quantum dots for photoelectrochemical applications[J]. Small, 16, 1903398(2020).

[28] Zhang D Q, Tian H M, He Q M et al. The electronic and optical properties of low-concentration germanium doping and substitution of Sn and Ge for CsPbI3 based on first principles[J]. Laser & Optoelectronics Process, 60, 1516002(2023).

[29] Gesi K Z, Ozawa K, Hirotsu S. Effect of hydrostatic pressure on the structural phase transitions in CsPbCl3 and CsPbBr3[J]. Journal of the Physical Society of Japan, 38, 463-466(1975).

[30] Grote C, Berger R F. Strain tuning of tin-halide and lead-halide perovskites: a first-principles atomic and electronic structure study[J]. The Journal of Physical Chemistry C, 119, 22832-22837(2015).

[31] Sami S, Abdulkareem N. Structure, bandgap and optical properties of cubic CsPbX3 halides (X = Cl, Br and I) under hydrostatic pressure[J]. Ukrainian Journal of Physical Optics, 20, 132-141(2019).

[32] Xiao G J, Cao Y, Qi G Y et al. Pressure effects on structure and optical properties in cesium lead bromide perovskite nanocrystals[J]. Journal of the American Chemical Society, 139, 10087-10094(2017).

[33] Kresse G, Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J]. Computational Materials Science, 6, 15-50(1996).

[34] Yu C X, Huang H M, Huang T et al. First principle study on the electronic structure and optical property of CsPbCl3[J]. Journal of Hubei University of Automotive Technology, 32, 64-67(2018).

[35] Jiang L Q, Guo J K, Liu H B et al. Prediction of lattice constant in cubic perovskites[J]. Journal of Physics and Chemistry of Solids, 67, 1531-1536(2006).

[36] Moreira R L, Dias A. Comment on “prediction of lattice constant in cubic perovskites”[J]. Journal of Physics and Chemistry of Solids, 68, 1617-1622(2007).

[37] Kohn W, Sham L J. Self-consistent equations including exchange and correlation effects[J]. Physical Review, 140, A1133-A1138(1965).

[38] Gajdoš M, Hummer K, Kresse G et al. Linear optical properties in the projector-augmented wave methodology[J]. Physical Review B, 73, 045112(2006).

[39] Møller C K. Crystal structure and photoconductivity of Cæsium plumbohalides[J]. Nature, 182, 1436(1958).

[40] Yuan Y, Xu R, Xu H T et al. Nature of the band gap of halide perovskites ABX3 (A=CH3NH3, Cs; B=Sn, Pb; X=Cl, Br, I): first-principles calculations[J]. Chinese Physics B, 24, 116302(2015).

[41] Idrissi S, Labrim H, Bahmad L et al. Study of the solar perovskite CsMBr3 (M=Pb or Ge) photovoltaic materials: band-gap engineering[J]. Solid State Sciences, 118, 106679(2021).

[42] Jing H J, Sa R J, Xu G. Tuning electronic and optical properties of CsPbI3 by applying strain: a first-principles theoretical study[J]. Chemical Physics Letters, 732, 136642(2019).

[43] Ye Z G. Research on SPF refractive index sensor based on all-inorganic CsPbCl3 perovskite quantum dots[D], 19-20(2021).

[44] Soni K, Jain V, Lakshmi N. Comparative study of CsPbBr3: bulk and 001 surface[C], 2265, 030350(2020).

[45] Qian J Y, Xu B, Tian W J. A comprehensive theoretical study of halide perovskites ABX3[J]. Organic Electronics, 37, 61-73(2016).