Ultra-low thermal conductivity of orthorhombic CH3NH3SnI3: A first principles investigation

被引：13

作者：

Sharma, Vineet Kumar ^{[1
]}

Kanchana, V ^{[1
]}

Gupta, Mayanak K. ^{[2
]}

Mittal, Ranjan ^{[2
,3
]}

机构：

[1] Indian Inst Technol Hyderabad, Dept Phys, Sangareddy 502285, Telangana, India

[2] Bhabha Atom Res Ctr Trombay, Solid State Phys Div, Mumbai 400085, Maharashtra, India

[3] Homi Bhabha Natl Inst, Mumbai 400094, Maharashtra, India

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2020年 / 290卷

关键词：

Electronic structure; Phonon lifetime; Thermal conductivity; GENERALIZED GRADIENT APPROXIMATION; STRUCTURAL PHASE-TRANSITIONS; TOTAL-ENERGY CALCULATIONS; CRYSTAL-STRUCTURES; CH3NH3PBX3; X; HALIDE PEROVSKITES; OPTICAL-PROPERTIES; BR; CL; LIGHT;

D O I：

10.1016/j.jssc.2020.121541

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Here, we report the first principles studies of the mechanical, dynamical, electronic and thermal conductivity in the orthorhombic phase of CH3NH3SnI3, which belong to perovskite family. The mechanical and dynamical properties ensure the stability of the investigated system. The electronic structure properties reveal the semi-conducing nature with narrow band gap of 0.5 eV. The detailed analysis of other phonon based properties like phonon lifetime, mean free path along with phonon spectrum reveal the enhanced phonon-phonon interactions, which are responsible for ultra low value of lattice thermal conductivity, which is the main highlights of the present work.

引用

页数：8

共 75 条

[1]

Ali Ibrahim Omer A., 2018, EUR PHYS J B, V91, P263

[2]

[Anonymous], 1990, PHYS OF PHONONS

[3] Concentrated solar thermoelectric generators [J].

Baranowski, Lauryn L. ;

Snyder, G. Jeffrey ;

Toberer, Eric S. .

ENERGY & ENVIRONMENTAL SCIENCE, 2012, 5 (10) :9055-9067

[4] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[5] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[6] Ab initio investigation of hybrid organic-inorganic perovskites based on tin halides [J].

Borriello, Ivo ;

Cantele, Giovanni ;

Ninno, Domenico .

PHYSICAL REVIEW B, 2008, 77 (23)

[7] Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers [J].

Brivio, Federico ;

Butler, Keith T. ;

Walsh, Aron ;

van Schilfgaarde, Mark .

PHYSICAL REVIEW B, 2014, 89 (15)

[8] LOWER LIMIT TO THE THERMAL-CONDUCTIVITY OF DISORDERED CRYSTALS [J].

CAHILL, DG ;

WATSON, SK ;

POHL, RO .

PHYSICAL REVIEW B, 1992, 46 (10) :6131-6140

[9] Transport in doped skutterudites:: Ab initio electronic structure calculations -: art. no. 085126 [J].

Chaput, L ;

Pécheur, P ;

Tobola, J ;

Scherrer, H .

PHYSICAL REVIEW B, 2005, 72 (08)

[10] Combined experimental and theoretical investigation of optical, structural, and electronic properties of CH3NH3SnX3 thin films (X=Cl,Br) [J].

Chiarella, Fabio ;

Zappettini, Andrea ;

Licci, Francesca ;

Borriello, Ivo ;

Cantele, Giovanni ;

Ninno, Domenico ;

Cassinese, Antonio ;

Vaglio, Ruggero .

PHYSICAL REVIEW B, 2008, 77 (04)

← 1 2 3 4 5 6 7 8 →