Thermal properties of ZrSe 2 and HfS2/ZrSe2 heterojunctions subjected to tensile strain

被引：1

作者：

Sun, Shihang ^{[1
]}

Yang, Lu ^{[1
]}

Bao, Jinlin ^{[1
]}

Yang, Zhonghua ^{[1
]}

Zhao, Yanshen ^{[1
]}

Wei, Xingbin ^{[1
]}

Liu, Huaidong ^{[1
]}

Tang, Xinying ^{[1
]}

Ni, Junjie ^{[1
]}

机构：

[1] Shenyang Univ Technol, Coll Construct Engn, Shenyang 110870, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2024年 / 244卷

基金：

中国国家自然科学基金;

关键词：

HfS2/ZrSe2; heterojunction; Biaxial strain; Phonon spectrum; Thermal; OPTICAL-PROPERTIES; ENHANCEMENT;

D O I：

10.1016/j.commatsci.2024.113227

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this paper, the phonon spectra of ZrSe2, HfS2, and HfS2/ZrSe2 heterojunctions are calculated based on the density-functional perturbation method for biaxial tensile strains to study their stability and thermal properties. It was found that monolayers of ZrSe2 and HfS2 should not be subjected to 200 K and tends to remain constant when the temperature is 200 K.

引用

页数：8

共 35 条

[1] Mechanical, thermal and thermoelectric properties of MX2 (M = Zr, Hf; X = S, Se) [J].

Abdulsalam, Mahmud ;

Rugut, Elkana ;

Joubert, D. P. .

MATERIALS TODAY COMMUNICATIONS, 2020, 25

[2]

Afrid S.M.T.-S., 2023, 3 INT C ROB EL SIGN, P122

[3]

Afrid S.M.T.-S., 2022, IEEE INT WOM ENG WIE, P19

[4] Ab initio calculations of electronic, magnetic, optical, and photocatalytic properties of strained 1T-ZrSe2 [J].

Afrid, Sheikh Mohd. Ta-Seen ;

Zubair, Ahmed .

MATERIALS TODAY COMMUNICATIONS, 2023, 37

[5] First-principles study on tunable optoelectronic properties of monolayer Mo1-xWxSe2 alloys and defect engineered electronic properties of Mo1-xWxSe2 alloys [J].

Afrid, Sheikh Mohd Ta-Seen ;

Utsha, Swagata Goswami ;

Zubair, Ahmed .

PHYSICA SCRIPTA, 2023, 98 (10)

[6] Superior thermal conductivity of single-layer graphene [J].

Balandin, Alexander A. ;

Ghosh, Suchismita ;

Bao, Wenzhong ;

Calizo, Irene ;

Teweldebrhan, Desalegne ;

Miao, Feng ;

Lau, Chun Ning .

NANO LETTERS, 2008, 8 (03) :902-907

[7] Strain induced valley degeneracy: a route to the enhancement of thermoelectric properties of monolayer WS2 [J].

Bera, Jayanta ;

Sahu, Satyajit .

RSC ADVANCES, 2019, 9 (43) :25216-25224

[8] Phonons in bulk and monolayer HfS2 and possibility of phonon-mediated superconductivity: A first-principles study [J].

Chen, Jianyong .

SOLID STATE COMMUNICATIONS, 2016, 237 :14-18

[9] Thermoelectric properties of monolayer MSe2 (M = Zr, Hf): low lattice thermal conductivity and a promising figure of merit [J].

Ding, Guangqian ;

Gao, G. Y. ;

Huang, Zhishuo ;

Zhang, Wenxu ;

Yao, Kailun .

NANOTECHNOLOGY, 2016, 27 (37)

[10] Graphene: Status and Prospects [J].

Geim, A. K. .

SCIENCE, 2009, 324 (5934) :1530-1534

← 1 2 3 4 →