Theoretical design of Janus-In2STe/InSe lateral heterostructure: A DFT investigation

Guo，Gang1; Xu，Congsheng2; Tan，Siyi1; Xie，Zhongxiang1

2022-09-01

10.1016/j.physe.2022.115359

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES   Impact Factor & Quartile

1386-9477

1873-1759

Recent great advances in the study of heterostructure engineering have motivated us to study the Janus-InSTe/InSe lateral heterostructure (LHS). By using the density functional theory (DFT) calculation, the stability, electronic, and optical properties of Janus-InSTe/InSe LHS are systematically investigated. The calculated results indicate that the Janus-InSTe/InSe LHS is theoretical stable because of small lattice mismatch and low heats of formation. It is also found that the Janus-InSTe/InSe LHS always presents a direct band gap semiconducting character with type-I band alignment regardless of the heterostructure width. The band gaps reduce slowly with increasing component units of the heterostructure. Particularly, the significant charge transfer from Janus InSTe to InSe layer can be found, resulting in a reasonable and moderate work function of the LHS, whose value is between Janus-InSTe and InSe. In addition, the Janus-InSTe/InSe LHS also exhibit a high optical absorption coefficient (∼8 × 10 cm) from visible light zone to ultraviolet light zone. The present calculated results suggest that the Janus-InSTe/InSe LHS can be a good candidate material for optoelectronic devices.

Density functional theory calculation Electronic and optical properties Janus-In2STe and InSe Lateral heterostructure

SCI ; EI

English

Others

Natural Science Foundation of Hunan Province[2021JJ30202];Natural Science Foundation of Hunan Province[2021JJ40164];Education Department of Hunan Province[20C0571];

Science & Technology - Other Topics ; Physics

Nanoscience & Nanotechnology ; Physics, Condensed Matter

WOS:000817142300007

ELSEVIER

20222512253237

Charge transfer ; Density functional theory ; Design for testability ; Energy gap ; Indium compounds ; Lattice mismatch ; Light ; Light absorption ; Optical properties ; Optoelectronic devices

Light/Optics:741.1 ; Optical Devices and Systems:741.3 ; Chemical Reactions:802.2 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4 ; Crystal Lattice:933.1.1

PHYSICS

2-s2.0-85132219302

Scopus

1.School of Science,Hunan Institute of Technology,Hengyang,421002,China
2.Department of Chemistry,Shenzhen Grubbs Institute,Southern University of Science and Technology,Shenzhen,518055,China

Guo，Gang,Xu，Congsheng,Tan，Siyi,et al. Theoretical design of Janus-In2STe/InSe lateral heterostructure: A DFT investigation[J]. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES,2022,143.

Guo，Gang,Xu，Congsheng,Tan，Siyi,&Xie，Zhongxiang.(2022).Theoretical design of Janus-In2STe/InSe lateral heterostructure: A DFT investigation.PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES,143.

Guo，Gang,et al."Theoretical design of Janus-In2STe/InSe lateral heterostructure: A DFT investigation".PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 143(2022).