Assessing optoelectronic properties of PbI2 monolayer under uniaxial strain from first principles calculations

被引:52
作者
Hoat, D. M. [1 ,2 ]
Vu, Tuan V. [3 ,4 ]
Obeid, Mohammed M. [5 ]
Jappor, Hamad R. [6 ]
机构
[1] Ton Duc Thang Univ, Adv Inst Mat Sci, Computat Opt Res Grp, Ho Chi Minh City, Vietnam
[2] Ton Duc Thang Univ, Fac Appl Sci, Ho Chi Minh City, Vietnam
[3] Ton Duc Thang Univ, Inst Computat Sci, Div Computat Phys, Ho Chi Minh City, Vietnam
[4] Ton Duc Thang Univ, Fac Elect & Elect Engn, Ho Chi Minh City, Vietnam
[5] Univ Babylon, Coll Mat Engn, Dept Ceram, Hilla 51002, Iraq
[6] Univ Babylon, Coll Educ Pure Sci, Dept Phys, Hilla 51002, Iraq
关键词
PbI2; monolayer; Strain engineering; Electronic properties; Optical properties; OPTICAL-PROPERTIES; THEORETICAL PREDICTION; TRANSITION; SEMICONDUCTOR; NANOSHEETS; SOLIDS;
D O I
10.1016/j.spmi.2019.04.047
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
In this work, the effect of vertical uniaxial strain on the electronic and optical properties of PbI2 monolayer was investigated by means of the first-principles calculations with full-potential linearized augmented plane-wave (FP-LAPW) method. The strain is applied by varying the thickness of monolayer. Our calculations asserted that unstrained PbI2 monolayer has a wide indirect band gap of 2.476 eV. The valence band and conduction band are mainly dominated by the I-5p and Pb-6p states, respectively. The band gap increases as the strains go from -12% to 12%, but this parameter shows a higher dependence on the compressive strain than on the tensile strain. Also, the optical properties of PbI2 monolayer depend strongly on the applied strain, especially in the low energy range up to deep ultraviolet. Interestingly, while the compressive strains decrease the band gap and the absorption coefficient of considered material, they can widen the absorption band, that is the capability of PbI2 monolayer of absorbing a wider range of light.
引用
收藏
页码:354 / 360
页数:7
相关论文
共 35 条
[1]   Linear optical properties of solids within the full-potential linearized augmented planewave method [J].
Ambrosch-Draxl, Claudia ;
Sofo, Jorge O. .
COMPUTER PHYSICS COMMUNICATIONS, 2006, 175 (01) :1-14
[2]   Two-dimensional transition metal dichalcogenide (TMD) nanosheets [J].
Chhowalla, Manish ;
Liu, Zhongfan ;
Zhang, Hua .
CHEMICAL SOCIETY REVIEWS, 2015, 44 (09) :2584-2586
[3]  
Cottenier S., DENSITY FUNCTIONAL T
[4]  
Deng DH, 2016, NAT NANOTECHNOL, V11, P218, DOI [10.1038/NNANO.2015.340, 10.1038/nnano.2015.340]
[5]   Black Phosphorus Nanosheets: Synthesis, Characterization and Applications [J].
Eswaraiah, Varrla ;
Zeng, Qingsheng ;
Long, Yi ;
Liu, Zheng .
SMALL, 2016, 12 (26) :3480-3502
[6]   Liquid Exfoliation of Two-Dimensional PbI2 Nanosheets for Ultrafast Photonics [J].
Fan, Qun ;
Huang, Jiawei ;
Dong, Ningning ;
Hong, Song ;
Yan, Chao ;
Liu, Yongchao ;
Qiu, Jieshan ;
Wang, Jun ;
Sun, Zhenyu .
ACS PHOTONICS, 2019, 6 (04) :1051-1057
[7]   Black Phosphorus Rediscovered: From Bulk Material to Monolayers [J].
Gusmao, Rui ;
Sofer, Zdenek ;
Pumera, Martin .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2017, 56 (28) :8052-8072
[8]   2D materials via liquid exfoliation: a review on fabrication and applications [J].
Huo, Chengxue ;
Yan, Zhong ;
Song, Xiufeng ;
Zeng, Haibo .
SCIENCE BULLETIN, 2015, 60 (23) :1994-2008
[9]   RETRACTED: Optical properties of two-dimensional GaS and GaSe monolayers (Retracted article. See vol. 139, 2022) [J].
Jappor, Hamad Rahman ;
Habeeb, Majeed Ali .
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2018, 101 :251-255
[10]   Two-Dimensional Transition Metal Dichalcogenides in Biosystems [J].
Kalantar-zadeh, Kourosh ;
Ou, Jian Zhen ;
Daeneke, Torben ;
Strano, Michael S. ;
Pumera, Martin ;
Gras, Sally L. .
ADVANCED FUNCTIONAL MATERIALS, 2015, 25 (32) :5086-5099