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Titanium trisulfide monolayer: theoretical prediction of a new direct-gap semiconductor with high and anisotropic carrier mobility.
Angew Chem Int Ed Engl 2015; 54(26):7572-6AC

Abstract

A new two-dimensional (2D) layered material, namely, titanium trisulfide (TiS3) monolayer, is predicted to possess novel electronic properties. Ab initio calculations show that the perfect TiS3 monolayer is a direct-gap semiconductor with a bandgap of 1.02 eV, close to that of bulk silicon, and with high carrier mobility. More remarkably, the in-plane electron mobility of the 2D TiS3 is highly anisotropic, amounting to about 10 000 cm(2) V(-1) s(-1) in the b direction, which is higher than that of the MoS2 monolayer, whereas the hole mobility is about two orders of magnitude lower. Furthermore, TiS3 possesses lower cleavage energy than graphite, suggesting easy exfoliation for TiS3 . Both dynamical and thermal stability of the TiS3 monolayer is examined by phonon-spectrum calculation and Born-Oppenheimer molecular dynamics simulation. The desired electronic properties render the TiS3 monolayer a promising 2D atomic-layer material for applications in future nanoelectronics.

Authors+Show Affiliations

Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588 (USA).Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588 (USA). xzeng1@unl.edu.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

25966901

Citation

Dai, Jun, and Xiao Cheng Zeng. "Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct-gap Semiconductor With High and Anisotropic Carrier Mobility." Angewandte Chemie (International Ed. in English), vol. 54, no. 26, 2015, pp. 7572-6.
Dai J, Zeng XC. Titanium trisulfide monolayer: theoretical prediction of a new direct-gap semiconductor with high and anisotropic carrier mobility. Angew Chem Int Ed Engl. 2015;54(26):7572-6.
Dai, J., & Zeng, X. C. (2015). Titanium trisulfide monolayer: theoretical prediction of a new direct-gap semiconductor with high and anisotropic carrier mobility. Angewandte Chemie (International Ed. in English), 54(26), pp. 7572-6. doi:10.1002/anie.201502107.
Dai J, Zeng XC. Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct-gap Semiconductor With High and Anisotropic Carrier Mobility. Angew Chem Int Ed Engl. 2015 Jun 22;54(26):7572-6. PubMed PMID: 25966901.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Titanium trisulfide monolayer: theoretical prediction of a new direct-gap semiconductor with high and anisotropic carrier mobility. AU - Dai,Jun, AU - Zeng,Xiao Cheng, Y1 - 2015/05/12/ PY - 2015/03/05/received PY - 2015/5/14/entrez PY - 2015/5/15/pubmed PY - 2015/5/15/medline KW - carrier mobility KW - density functional calculations KW - direct bandgap KW - semiconductors KW - titanium trisulfide SP - 7572 EP - 6 JF - Angewandte Chemie (International ed. in English) JO - Angew. Chem. Int. Ed. Engl. VL - 54 IS - 26 N2 - A new two-dimensional (2D) layered material, namely, titanium trisulfide (TiS3) monolayer, is predicted to possess novel electronic properties. Ab initio calculations show that the perfect TiS3 monolayer is a direct-gap semiconductor with a bandgap of 1.02 eV, close to that of bulk silicon, and with high carrier mobility. More remarkably, the in-plane electron mobility of the 2D TiS3 is highly anisotropic, amounting to about 10 000 cm(2) V(-1) s(-1) in the b direction, which is higher than that of the MoS2 monolayer, whereas the hole mobility is about two orders of magnitude lower. Furthermore, TiS3 possesses lower cleavage energy than graphite, suggesting easy exfoliation for TiS3 . Both dynamical and thermal stability of the TiS3 monolayer is examined by phonon-spectrum calculation and Born-Oppenheimer molecular dynamics simulation. The desired electronic properties render the TiS3 monolayer a promising 2D atomic-layer material for applications in future nanoelectronics. SN - 1521-3773 UR - https://www.unboundmedicine.com/medline/citation/25966901/Titanium_trisulfide_monolayer:_theoretical_prediction_of_a_new_direct_gap_semiconductor_with_high_and_anisotropic_carrier_mobility_ L2 - https://doi.org/10.1002/anie.201502107 DB - PRIME DP - Unbound Medicine ER -