Enhancing Surface Activity in MoTe2 Monolayers through P-Block Doping: A Comprehensive DFT Investigation DOI Creative Commons
Dominik M. Florjan, Maciej J. Szary

Published: Dec. 14, 2023

Molybdenum ditelluride (MoTe2), a member of the transition metal dichalcogenides (TMDs), has recently garnered significant attention in fast growing fields two-dimensional electronics. However, despite its advantages, intrinsic properties MoTe2, like low chemical activity basal plane, also resulted several technological challenges. To overcome these limitations, methods have been explored, with single atom doping emerging as particularly promising approach. In this study, we employed density functional theory (DFT) to investigate influence impurities on MoTe2. A total 22 dopants were selected from p-block periodic table, ranging boron bismuth. Specifically, examined adsorption oxygen molecules (O2) doped structures assess their impact layer activity. Our findings revealed that was energetically favorable for all investigated atoms, and it had effect surface Notably, groups 13-15, especially those atomic number, results increased strength, leading weakening molecular bonding O2 by up 5.72 eV, hinting at potential use catalyst. Additionally, identified certain molecules, primarily group 17, remarkably high energy charge transfer ratio. This leads excellent sensing characteristics, where response carrier concentration is 100-fold over pristine while sensor recovery estimated between 0.01 2 s. summary, our investigation demonstrated MoTe2 elements viable approach alteration activity, paving way various applications.

Language: Английский

Transition metals vs. chalcogens: the impact on NOx adsorption on MoS2, MoSe2 and WS2 transition-metal dichalcogenides DOI Creative Commons
Piotr Radomski, Maciej J. Szary

Published: Jan. 17, 2024

The widely developed industry of today generates significant amounts harmful gases, which prompts the search for modern materials allowing their efficient and reliable detection. Transition-metal dichalcogenides (TMD) constitute well-known example such, with particularly high potential excellent sensing NO2. It is known, that adsorption this hazardous molecule varies on TMD composition, however importance transition metal chalcogen types were never previously contrasted. Moreover, other NOx compounds, namely NO N2, interact much less sheets, reason not yet well understood. This work utilizes density functional theory (DFT) approach to untangle these problems by examining processes NO2, NO, N2 monolayers WS2, MoS2, MoSe2. calculations allowed establish two important conclusions: (i) significantly more than metal, greater increase in NO2 MoSe2 as compared (ii) only molecules acting an acceptor respect sheet can benefit from enhancement coming composition latter. gained insight likely contribute informed design devices selective detection, lack a recognized problem among semiconductor sensors.

Language: Английский

Citations

1
Electronic and optical properties of S vacancy and Br and I doped monolayer MoS2: A first-principle study DOI

Yalin Yao,

Dan Liu, Wangyang Ding

et al.

Solid State Communications, Journal Year: 2024, Volume and Issue: 389, P. 115567 - 115567

Published: May 27, 2024

Language: Английский

Citations

1
Density Functional Theory Study of Two-Dimensional SnS2 Doping for Detection of Hydrogen Sulfide DOI
Zibo Li, Shiying Guo, Ying Wang

et al.

ACS Applied Nano Materials, Journal Year: 2024, Volume and Issue: 7(20), P. 23842 - 23849

Published: Oct. 16, 2024

The efficient and rapid detection of toxic combustible H2S released during industrial processes is extremely crucial. However, two-dimensional (2D) SnS2 shows a weak interaction with H2S, leading to difficult detection. In this work, we use density functional theory (DFT) calculations modify the monolayer by N, P, Ge, Se doping investigate adsorption properties gas-sensing mechanism each doped SnS2. By analyzing energy, charge difference, band structure, recovery time, suggest that Ge detrimental H2S. Significantly, N P can efficiently strengthen between simultaneously maintain physisorption energy −0.60 eV −0.64 eV, suitable time (5.64 × 10–2 s 1.20 s). H2S@N P-SnS2 systems exhibit significant gap decreases (1.51 0.84 eV). Moreover, combined nonequilibrium Green's function (NEGF) method, simulation current–voltage characteristics further reveals their high sensitivity, reaching nearly 100%. Hence, DFT NEGF in work provide an strategy make 2D highly reusable sensitive gas sensor for

Language: Английский

Citations

1
Adsorption and sensing performance of air pollutants on a β-TeO2 monolayer: a first-principles study DOI
Ying Wang, Shiying Guo, Xiaoyong Xu

et al.

Physical Chemistry Chemical Physics, Journal Year: 2023, Volume and Issue: 26(1), P. 612 - 620

Published: Dec. 4, 2023

Two-dimensional (2D) β-TeO2 is a novel semiconductor with potential applications in electronic circuits due to its air-stability and ultra-high carrier mobility. In this study, we explore the possibility of using 2D monolayer for detection gaseous pollutants including SO2, NO2, H2S, CO2, CO, NH3 gas molecules based on first-principles calculations. The adsorption properties energy, distance charge transfer indicate that interaction between six gases via physisorption mechanism. Among systems, SO2 system has most negative energy largest transfer. addition, obviously changes electrical conductivity because band gap decreases from 2.727 eV 1.897 after adsorbing SO2. Our results suggest should be an eminently promising sensing material.

Language: Английский

Citations

3
Doping Strategy of Monolayer MoS2 to Realize the Monitoring of Environmental Concentration of Desflurane: A First-Principles Study DOI Creative Commons

Kaixin Wang,

Shiwen Fan,

Benli Liu

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 15, 2024

Desflurane is a new volatile inhalation anesthetic that widely used in medical operation. However, various diseases can be caused by chronic exposure to desflurane, which also greenhouse gas. Therefore, it urgent find suitable method for monitoring desflurane. In this paper, the process of doping Pd, Pt, and Ni on MoS2 surface simulated determine stability structure based first-principles. The adsorption properties sensing Pd-MoS2, Pt-MoS2, Ni-MoS2 desflurane are explored parameters including independent gradient model Hirshfeld partition (IGMH), electron localization function (ELF), density states (DOS), sensibility, recovery time, subsequently. results show three systems (Pd-MoS2, Ni-MoS2) structurally stable, chemical bonds formed with MoS2. best chemisorption between Pt-MoS2 them. IGMH, ELF, DOS confirm it. characterization time ranges 85.27 0.027 s, sensitivity from 99.26 25.69%, all meet requirements sensor. Considering effect characteristics, as gas-sensitive material detecting concentration

Language: Английский

Citations

0
Single atom Pt supported by two-dimensional transition metal dichalcogenides for photocatalytic removal of harmful gases: A density functional theory study DOI Creative Commons
Wentao Zhang, Degui Gao, Yue Zhao

et al.

Next Materials, Journal Year: 2024, Volume and Issue: 7, P. 100418 - 100418

Published: Nov. 4, 2024

Language: Английский

Citations

0
Enhancing Surface Activity in MoTe2 Monolayers through P-Block Doping: A Comprehensive DFT Investigation DOI Creative Commons
Dominik M. Florjan, Maciej J. Szary

Published: Dec. 14, 2023

Molybdenum ditelluride (MoTe2), a member of the transition metal dichalcogenides (TMDs), has recently garnered significant attention in fast growing fields two-dimensional electronics. However, despite its advantages, intrinsic properties MoTe2, like low chemical activity basal plane, also resulted several technological challenges. To overcome these limitations, methods have been explored, with single atom doping emerging as particularly promising approach. In this study, we employed density functional theory (DFT) to investigate influence impurities on MoTe2. A total 22 dopants were selected from p-block periodic table, ranging boron bismuth. Specifically, examined adsorption oxygen molecules (O2) doped structures assess their impact layer activity. Our findings revealed that was energetically favorable for all investigated atoms, and it had effect surface Notably, groups 13-15, especially those atomic number, results increased strength, leading weakening molecular bonding O2 by up 5.72 eV, hinting at potential use catalyst. Additionally, identified certain molecules, primarily group 17, remarkably high energy charge transfer ratio. This leads excellent sensing characteristics, where response carrier concentration is 100-fold over pristine while sensor recovery estimated between 0.01 2 s. summary, our investigation demonstrated MoTe2 elements viable approach alteration activity, paving way various applications.

Language: Английский

Citations

0