Effective modulation of the exotic properties of two-dimensional multifunctional TM2@g-C4N3 monolayers via transition metal permutation and biaxial strain DOI
De‐Bing Long, Yulin Feng, Guoying Gao

и другие.

Nanoscale, Год журнала: 2023, Номер 15(22), С. 9843 - 9863

Опубликована: Янв. 1, 2023

The exotic physicochemical properties of TM atom (3d, 4d, and 5d) embedded g-C4N3 as a novel class 2D monolayers were systematically investigated through hierarchical high-throughput screening combined with spin-polarized first-principles calculations. After several rounds efficient screening, 18 types TM2@g-C4N3 substrate in large cavities on both sides asymmetrical mode have been obtained. effects transition metal permutation biaxial strain the magnetic, electronic, optical comprehensively deeply analyzed. By anchoring different atoms, various magnetic states including ferromagnetism (FM), antiferromagnetism (AFM), nonmagnetism (NM) can be Curie temperatures Co2@ Zr2@g-C4N3 are substantially improved up to 305 K 245 by applying -8% -12% compression strains, respectively. This makes them promising candidates for low-dimensional spintronic device applications at or close room temperature. Additionally, rich electronic (metal, semiconductor, half-metal) realized strains diverse permutations. Interestingly, monolayer undergoes FM semiconductor → half-metal AFM under from 10%. Notably, embedding atoms dramatically enhances visible light absorption compared bare g-C4N3. Excitingly, power conversion efficiency Pt2@g-C4N3/BN heterojunction high 20.20%, which has great potential solar cell applications. multifunctional materials provides candidate platform develop circumstances is expected prepared future.

Язык: Английский

Construction of novel ZnO/Ga2SSe (GaSe) vdW heterostructures as efficient catalysts for water splitting DOI
Weixin Zhang, Jingpeng Hou, Min Bai

и другие.

Applied Surface Science, Год журнала: 2023, Номер 634, С. 157648 - 157648

Опубликована: Май 31, 2023

Язык: Английский

Процитировано

69

Fluoromethane and chloromethane adsorption studies on hydrogenated C8 nanosheets – A first-principles study DOI

V. Nagarajan,

K. Subhathra,

R. Chandiramouli

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1232, С. 114472 - 114472

Опубликована: Янв. 8, 2024

Язык: Английский

Процитировано

18

Allethrin and tetramethrin molecular adsorption on novel phosphoaluminane nanosheet based on first-principles investigation DOI

V. Nagarajan,

K. Subhathra,

R. Chandiramouli

и другие.

Chemical Physics Letters, Год журнала: 2024, Номер 855, С. 141563 - 141563

Опубликована: Авг. 23, 2024

Язык: Английский

Процитировано

18

Molecular adsorption studies of dimethylamine and trimethylamine on beta antimonide phosphorus nanotube—a first-principles perspective DOI Creative Commons

M. Vijay Balaji,

R. Chandiramouli,

V. Nagarajan

и другие.

Structural Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Янв. 3, 2025

Язык: Английский

Процитировано

3

Molecular adsorption of butene isomers on hydrogenated fullerite C24 nanosheets based on first-principles study DOI
V. Nagarajan,

Rajamahanthi Tejaswini,

R. Chandiramouli

и другие.

Molecular Physics, Год журнала: 2025, Номер unknown

Опубликована: Янв. 7, 2025

Cis-2-butene and trans-2-butene are highly flammable hazardous vapours that commonly evolved in the production of various chemicals, such as plastics, rubbers, resins. In this research work, we used hydrogenated fullerite C24 nanosheets a sensing material to detect cis-2-butene trans-2-butene. Firstly, structural firmness is studied through cohesive formation energy. Furthermore, PDOS maps energy band structures utilised comprehend electronic properties base material. The gap has been calculated be 2.785 eV. By analysing adsorption energy, Mulliken charge transfer, relative variations, can understand isomers on energies ranging from – 0.256 1.752 eV confirm both physically adsorbed C24. Altogether, results conclude could vicinity.

Язык: Английский

Процитировано

3

Hexagonal and tetragonal ScX (X = P, As, Sb) nanosheets for optoelectronics and straintronics DOI
Harshita Seksaria, Arneet Kaur,

Khushwant Singh

и другие.

Applied Surface Science, Год журнала: 2023, Номер 615, С. 156306 - 156306

Опубликована: Янв. 2, 2023

Язык: Английский

Процитировано

32

Engineering edge sites based on NiS2/MoS2/CNTs heterojunction catalyst for overall water splitting DOI
Guang‐Lan Li, Yingying Miao,

Xiang‐Yue Qiao

и другие.

Applied Surface Science, Год журнала: 2023, Номер 615, С. 156309 - 156309

Опубликована: Янв. 5, 2023

Язык: Английский

Процитировано

31

Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook DOI

M. S. V. Naga Jyothi,

V. Nagarajan,

R. Chandiramouli

и другие.

Structural Chemistry, Год журнала: 2024, Номер 35(5), С. 1387 - 1397

Опубликована: Фев. 7, 2024

Язык: Английский

Процитировано

16

Trichloroethylene and tetrachloroethylene adsorption studies on α-antimony phosphorous nanosheets – A first-principles study DOI

V. Nagarajan,

R. Bhuvaneswari,

R. Chandiramouli

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер unknown, С. 114861 - 114861

Опубликована: Сен. 1, 2024

Язык: Английский

Процитировано

16

A computational study on strain dependent photocatalytic activity of Janus Ga-Al-X-Se (X = S and Se) monolayers DOI
Disha Mehta, Yashasvi Naik, Nidhi Modi

и другие.

Computational Materials Science, Год журнала: 2024, Номер 236, С. 112861 - 112861

Опубликована: Фев. 16, 2024

Язык: Английский

Процитировано

15