Ab-initio investigation of the structural, electronic and optical properties of lead-free halide Cs2TiI6 double perovskites

被引：57

作者：

Natik, A. ^{[1
]}

Abid, Y. ^{[1
]}

Moubah, R. ^{[1
]}

Abid, M. ^{[2
]}

Lassri, H. ^{[1
]}

机构：

[1] Hassan II Univ Casablanca, Fac Sci Ain Chock, LPMMAT, BP 5366, Casablanca, Morocco

[2] Univ Hassan II Casablanca, Fac Sci Ain Chock, LPTA, Casablanca, Morocco

来源：

SOLID STATE COMMUNICATIONS | 2020年 / 319卷

关键词：

Lead-free halide double perovskites; Ab-initio calculations; Electronic properties; Optical properties;

D O I：

10.1016/j.ssc.2020.114006

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We investigate the structural, electronic and optical properties of lead-free halide Cs2TiI6 halide perovskites using ab-initio calculations. It is shown that the Ti-based halide perovskites possess several interesting properties, including high stability, suitable bandgap, and excellent optical absorption. It is demonstrated that the Cs2TiI6 compound presents a bandgap energy value of 0.998 eV. The absorption coefficient is in the order of 10 5 cm(-1), these properties make Cs2TiI6 halide perovskites a good candidate for photovoltaic applications. In addition, the effect of pressure on the electronic properties were studied, in which we demonstrate that the bandgap energy depend significantly on the applied pressure.

引用

页数：4

共 18 条

[1] A simple effective potential for exchange [J].

Becke, Axel D. ;

Johnson, Erin R. .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (22)

[2] The effect of pressure upon the elastic parameters of isotropic solids, according to Murnaghan's theory of finite strain [J].

Birch, F .

JOURNAL OF APPLIED PHYSICS, 1938, 9 (04) :279-288

[3]

Blaha P., 2001, WIEN2K LUITZ WIEN2K

[4]

Blugel S., 2006, J COMPUT NANOSCI, P85

[5] TG AND DTA INVESTIGATIONS ON HEXAIODOMETALLATES [J].

BRENDEL, W ;

SAMARTZIS, T ;

BRENDEL, C ;

KREBS, B .

THERMOCHIMICA ACTA, 1985, 83 (01) :167-172

[6] Photoinduced features of energy bandgap in quaternary Cu2CdGeS4 crystals [J].

Brik, M. G. ;

Kityk, I. V. ;

Parasyuk, O. V. ;

Myronchuk, G. L. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2013, 25 (50)

[7]

CHEN M, 2018, JOULE, V2, P1

[8]

Dresselhaus M. S., SOLID STATE PHYS 2

[9] Electronic and magnetic properties of Cu2MgV2O8 and CuMg2V2O8 - ab initio study [J].

Jezierski, Andrzej .

SOLID STATE COMMUNICATIONS, 2020, 314

[10] Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications [J].

Ju, Ming-Gang ;

Chen, Min ;

Zhou, Yuanyuan ;

Garces, Hector F. ;

Dai, Jun ;

Ma, Liang ;

Padture, Nitin P. ;

Zeng, Xiao Cheng .

ACS ENERGY LETTERS, 2018, 3 (02) :297-304

← 1 2 →