Kotmool, Komsilp

Preferred name

Kotmool, Komsilp

Alternative Name

Kotmool, K.

Main Affiliation

School of Science

komsilp.ko@kmitl.ac.th

Now showing 1 - 10 of 40

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Nature of electronic topological transition and superconductivity in bismuth under high pressure from ab initio random structure searching
(2021-12-01)
Chaimayo, Wanaruk
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Tsuppayakorn-aek, Prutthipong
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Pluengphon, Prayoonsak
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Kotmool, Komsilp
;
Pakornchote, Teerachote
We have predicted the hexagonal close-packed (hcp) structure of bismuth (Bi) using ab initio random structure searching (AIRSS) at extreme conditions. The calculation, which included spin–orbit coupling, shows that the hcp structure is thermodynamically and dynamically stable at high pressure. The electronic band structure calculations suggest the downshifting of the flat band through compression due to Lifshitz transitions. The Fermi surface shape of hcp Bi produces the metallicity in this material. The electron localization function reveals a weak bonding of Bi. The solutions of electronic topological transition and a soft-mode of phonon dispersion provide the possibility for prediction and reduction of the superconducting transition temperature.
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Role of Lifshitz transition stabilized carbon hexagon structure from biaxial strain: A case of sodium carbide with superconducting condition
(2023-06-15)
Tsuppayakorn-aek, Prutthipong
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Pluengphon, Prayoonsak
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Sukmas, Wiwittawin
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Sukserm, Akkarach
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Kotmool, Komsilp
We theoretically report on an investigation of sodium carbide system by means of first-principles calculations based on density functional theory. Herein, the diverse sodium–carbon structures are predicted by taking carbon-rich compositions of NaC<inf>2</inf> with a carbon hexagon structure as a starting point. Metallic phases of NaC<inf>2</inf> at a pressure of 100 GPa are predicted to be stabilized by biaxial strain, culminating in the strain-induced electronic topological transitions, also known as the Lifshitz transitions. We found that the flat band accommodates localized electrons around the Fermi level, originating from the effect of biaxial strain, which results in low-velocity electrons forming up to at least 20% of Cooper pairs. According to the respective phonon-mediated superconductivity, NaC<inf>2</inf> is dynamically stable not only without the influence of biaxial strain but also with that of the biaxial tensile strain, indicating possible enhancement of the critical temperature superconductor (T<inf>c</inf>). Furthermore, the estimated T<inf>c</inf> reaches 29.5 K, slightly higher than 24.7 K for the case without biaxial strain. These findings suggest that the possibility of superconductivity is promoted by the applied biaxial tensile strain. Our findings pave the way for future investigation of high superconductivity in carbon-based materials and suggest the possibility of metal-carbides being synthesisable and exhibiting quite a high T<inf>c</inf> superconductivity.
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Modulating WS2 surface reactivity via Nb decoration: A DFT study of gas interaction, sensing, and storage potential
(2026-01-15)
Wongphen, Kantaphong
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Ruttanapunt, Piyaphat
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Khammuang, Satchakorn
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Hussain, Tanveer
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Kotmool, Komsilp
In this study, we employ first-principles density functional theory (DFT) to investigate the electronic, magnetic, and thermodynamic properties of niobium-decorated tungsten disulfide (Nb@WS<inf>2</inf>), a potential material for gas capture and sensing. The adsorption behavior of CO, HCHO, NO, and NO<inf>2</inf> was systematically investigated. Adsorption energies (E<inf>ads</inf>) range from −1.481 eV (CO) to −3.290 eV (NO<inf>2</inf>), with NO<inf>2</inf> exhibiting the strongest interaction due to the high difference in electronegativity between interacting N and Nb atoms. Partial density of states (PDOS), Bader charge analysis, electron density difference (EDD), and electron localization function (ELF) collectively reveal significant charge transfer from Nb@WS<inf>2</inf> to gas molecules, confirming the chemisorption nature of the interactions and the emergence of distinct electronic and magnetic signatures. Work function analysis showed notable increases upon gas adsorption, correlating with sensitivity enhancements of up to 18.24 % for NO. However, the elevated E<inf>ads</inf> values observed in these systems, leading to their enormous recovery times, pose specific challenges for their practical use as reusable gas sensors. Moreover, ab initio molecular dynamics (AIMD) simulations at 500 K confirm the thermal stability of gas-adsorbed configurations, reinforcing the viability of Nb@WS<inf>2</inf> for high-temperature sensing or capturing applications.
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Fe-doped effects on phase transition and electronic structure of CeO2 under compressed conditions from ab initio calculations
(2021-10-01)
Sathupun, Karnchana
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Kotmool, Komsilp
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Tsuppayakorn-aek, Prutthipong
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Pluengphon, Prayoonsak
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Majumdar, Arnab
Ab initio study of high-pressure phase transition and electronic structure of Fe-doped CeO<inf>2</inf> with Fe concentrations of 3.125, 6.25, and 12.5 at% has been reported. At a constant-pressure consideration, the lattice constants and the volume of the supercell were decreased with an increasing concentration of Fe. The average bond length of Fe–O is lower than that of Ce–O. As a result, Fe doping induces the reduced volume of the cell, which is in good agreement with previous experiments. At high pressure (~ 30 GPa), it was found that the transition pressure from the fluorite to the cotunnite orthorhombic phase decreases at a higher concentration of Fe, indicating that the formation energy of the compound is induced by Fe-doping. Furthermore, compression leads to interesting electronic properties too. Under higher pressures, the bandgap increases in the cubic structure under compression and then suddenly plummets after the transition to the orthorhombic phase. The 3d states of Fe mainly induced the impurity states in the bandgap. In both the undoped and Fe-doped systems, the bandgap increased in the cubic phase at high pressure, while the gap and p-d hybridization decrease in the orthorhombic phase.
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Ab initio investigation of NO capture by Fe/Co/Ni‑doped biphenylene monolayers
(2026-02-15)
Wongphen, Kantaphong
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Khammuang, Satchakorn
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Hussain, Tanveer
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Kotmool, Komsilp
We employ first-principles density functional theory (DFT) calculations to explore the potential of Fe-, Co–, and Ni-doped biphenylene (BP) monolayers as efficient materials for nitric oxide (NO) gas detection and capture. Our results reveal strong chemisorption of NO gas, with adsorption energies of −2.820, −2.016, and −2.504 eV, respectively. Spin-polarized partial density of states (PDOS) analysis indicates notable magnetic modulation upon NO adsorption, particularly the quenching of spin in Fe-doped BP and induced asymmetric spin polarization in Co– and Ni-doped systems. Charge transfer analysis, as determined by Bader charge, electron density difference (EDD), and electron localization function (ELF), confirms significant electron donation from the doped surfaces to the NO molecule, correlating with an enhanced adsorption strength. Metal doping significantly reduces the work function (ϕ) value of the BP monolayer, while subsequent NO adsorption slightly increases due to electron transfer from the metal dopants to the NO gas. Moreover, ab initio molecular dynamics (AIMD) simulations at 300 K demonstrate the thermal stability of the NO-adsorbed configurations, reinforcing the feasibility of these systems under ambient temperature. Collectively, our findings highlight the strong interaction between NO gas and metal-doped BP monolayers (M@BP), underscoring their promise for advanced NO gas storage and sensing technologies.
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Role of Cu Substitute in AgGaTe2 in Structural Stabilities, Electronic Property, and High-Pressure Phase Transitions: A DFT Investigation
(2025-06-19)
Ounrit, Iyarat
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Khammuang, Satchakorn
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Udomkijmongkol, Anan
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Thasitha, Sirinee
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Sakulkalavek, Aparporn
The Cu-Ag-Ga-Te system has garnered significant attention due to its promising properties, including excellent photoelectric and thermoelectric characteristics. This study investigates the effects of substitutional Cu doping into AgGaTe<inf>2</inf> at a 1:1 ratio of Ag and Cu on the structural stabilities and electronic and mechanical properties using density functional theory (DFT) calculations. All calculated results are compared to those of AgGaTe<inf>2</inf> and CuGaTe<inf>2</inf>. We found that Cu<inf>0.5</inf>Ag<inf>0.5</inf>GaTe<inf>2</inf> is both dynamically and elastically stable. Mechanically, the bulk modulus (B) increases, while the shear (G) and Young’s (E) moduli decrease when subjected to Cu doping. The electronic band structure of Cu<inf>0.5</inf>Ag<inf>0.5</inf>GaTe<inf>2</inf> processes the direct band gap (E<inf>g</inf>) of 1.20 eV, which aligns between those of AgGaTe<inf>2</inf> (1.17 eV) and CuGaTe<inf>2</inf> (1.29 eV). The increase in band gap and the trend of mechanical behavior with higher Cu content are attributed to the stronger covalent bonding between Cu-Ag and Cu-Ga pairs compared to Ag-Ag and Ag-Ga pairs. Additionally, the high-pressure phase transitions of this material are explored up to 100 GPa. The first structural phase transition occurs at approximately 6 GPa, from the ambient phase (I4̅) to a tetragonal (P4/mmm) phase. This transition pressure is also intermediate between AgGaTe<inf>2</inf> (4 GPa) and CuGaTe<inf>2</inf> (8 GPa). Further high-pressure phase transitions, including those to the orthorhombic (Pmm2) and monoclinic (Pm) phases, are observed at about 36 and 55 GPa, respectively. These findings demonstrate that Cu<inf>0.5</inf>Ag<inf>0.5</inf>GaTe<inf>2</inf> exhibits consistent trends in the electronic band gap, mechanical properties, and high-pressure phase transitions relative to those of AgGaTe<inf>2</inf> and CuGaTe<inf>2</inf>. This study provides valuable insights into material engineering applications and enhances the understanding of substitutionally doped materials under high-pressure conditions.
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Strong electron–phonon coupling and predicted high superconducting transition temperature of MXenes revealed in 2H-Mo2N under biaxial stress
(2024-12-15)
Kotmool, Komsilp
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Tsuppayakorn-aek, Prutthipong
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Bovornratanaraks, Thiti
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Kaewmaraya, Thanayut
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Sakdanuphab, Rachsak
Extensive investigations have been conducted on Mo-based MXenes due to their high superconducting temperatures (T<inf>c</inf>). This work theoretically reports strong electron–phonon coupling (EPC) and high T<inf>c</inf> (≈38 K) of 2H-Mo<inf>2</inf>N under biaxial stress, with excellent mechanical properties. EPC and T<inf>c</inf> are elucidated upon dynamically stable strain range. At 0% strain, EPC constant (λ) and T<inf>c</inf> are 1.32 and 22.7 K, respectively. They are improved when subjected to biaxial stresses. Strong EPC with λ over 2.0 occurs at −4%, −2.5%, and 5% strains, yielding enhanced T<inf>c</inf>. The finding suggests that the energy levels of electronic bands at the Fermi level are enhanced by strain, which enhances EPC. Moreover, the impact of functional groups on superconductivity has been investigated. The λ’s of Mo<inf>2</inf>NH<inf>2</inf> and Mo<inf>2</inf>NO<inf>2</inf> are reduced, and T<inf>c</inf> drops nearly to 20.0 and 0.9 K, respectively. This work provides an example of designing 2D superconductors by tuning atomic recipes and strain-dependent engineering.
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Structural stabilities, elastic property, and robust topological phases in Janus MoWCO2MXene from first-principles investigation
(2026-02-25)
Thasitha, Sirinee
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Tsuppayakorn-aek, Prutthipong
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Kaewmaraya, Thanayut
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Hussain, Tanveer
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Bovornratanaraks, Thiti
Two-dimensional (2D) topological materials have attracted considerable interest because of their potential applications in next-generation quantum and spintronic devices. In this work, we systematically investigate the structural, mechanical, and electronic properties of Janus MoWCO<inf>2</inf> MXene using first-principles density functional theory (DFT) calculations, both with and without spin–orbit coupling (SOC). The energetically favored O-terminated configurations are examined in detail, revealing that the 2H phase exhibits higher thermodynamic, mechanical, and dynamical stability than the 1T phase. In the absence of SOC, both phases display metallic behavior. Upon inclusion of SOC, a band inversion emerges at the Γ point. In particular, SOC opens a narrow band gap of approximately 0.10 eV in the 2H phase, whereas the 1T phase remains gapless and exhibits semimetallic characteristics. Topological analysis based on helical edge states and Z<inf>2</inf> invariants indicates that 2H-MoWCO<inf>2</inf> is a strong topological insulator candidate, while 1T-MoWCO<inf>2</inf> can be classified as a topological semimetal candidate. These findings suggest that Janus MoWCO<inf>2</inf> MXene represents a promising two-dimensional platform for exploring SOC-driven topological phases and related quantum phenomena.
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Revealing the binding mechanism of redox intermediates in sodium–sulfur batteries by two-dimensional Janus monolayers
(2023-11-30)
Kaewmaraya, T.
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Thatsami, N.
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Tangpakonsab, P.
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Klinkla, R.
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Kotmool, K.
Ultrahigh theoretical energy density and naturally abundant electrode materials (i.e., sodium and sulfur) have rendered room-temperature sodium-sulfur batteries (Na-SBs) to be the emerging alternative for the large-scale applications. Nevertheless, rapid capacity decay caused by the shuttle effect, poor electrical conductivity of sulfur, and sluggish electrochemistry pose major obstacles to achieving commercial viability. Herein, we have proposed a new functionality of Janus-type transition metal dichalcogenides (TMDs) as cathode hosting materials to resolve the mentioned hindrances. Based on density functional theory (DFT), this work reports the interfacial interactions of sodium polysulfides (Na<inf>2</inf>S<inf>n</inf>) and a series of Janus MSX (M = Mo, W and X = Se, Te), electronic properties, and the crucial parameters of the electrochemical reaction. Among MSX, we find that MoSTe binds with Na<inf>2</inf>S<inf>n</inf> via chemical Na–S bonds causing the strongest binding energies (−1.18 to −2.48 eV) which are greater than do the electrolytes (−0.20 to −0.98 eV), thus effectively alleviating the shuttle effect. This immense binding is attributed to the magnified polar nature of MoSTe which intensifies the Na<inf>2</inf>S<inf>n</inf>–MoSTe interaction. Moreover, the charge accumulation in MoSTe as donated by Na<inf>2</inf>S<inf>n</inf> maximizes the electronic conductivity of MoSTe to improve the charge transport during the redox process. Importantly, this material facilitates the overall reversible electrochemical reactions by lowering the energy barriers of conversions among the redox intermediates in the sulfur reduction reaction (SRR), the decomposition barrier of final discharge product Na<inf>2</inf>S, and diffusion barrier of Na<sup>+</sup> ions. Hence, Janus MoSTe offers the manifold benefits for boosting the efficiency of Na-SBs.
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Thermodynamic and dynamic stability of NaLiC4: Exploring superconductivity in a layered hexagonal compound through first-principles calculations
(2024-06-01)
Pluengphon, Prayoonsak
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Sukmas, Wiwittawin
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Tsuppayakorn-aek, Prutthipong
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Kotmool, Komsilp
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Sakulkalavek, Aparporn
The layered hexagonal compound NaLiC<inf>4</inf> has been thoroughly investigated to assess its thermodynamic and dynamic stability in comparison to its parent compounds NaC<inf>2</inf> and LiC<inf>2</inf>. Utilizing first-principles calculations and phonon analyzes, NaLiC<inf>4</inf> has demonstrated remarkable stability within a pressure range of 10 to 100 GPa, surpassing the thermodynamic stability of NaC<inf>2</inf> and LiC<inf>2</inf>. It exhibits metallic behavior with distinctive electronic bands along high symmetry paths, suggesting a conducive environment for superconductivity. The superconducting transition temperature (T<inf>c</inf>) of NaLiC<inf>4</inf> under different pressures was estimated using the Allen–Dynes equation, with a maximum T<inf>c</inf> of 79 K observed at 10 GPa. However, as pressure increases, T<inf>c</inf> gradually decreases, indicating the significant impact of external pressure conditions on the superconducting properties. Notably, the in-plane E<inf>2g</inf> phonon mode originating from the layered hexagonal structure of carbon atoms plays a crucial role in facilitating electron–phonon coupling and influencing the superconducting behavior and T<inf>c</inf> of NaLiC<inf>4</inf>. These findings highlight the thermodynamic and dynamic stability of NaLiC<inf>4</inf> as a promising candidate for exploring superconductivity, offering insights into its electronic properties, pressure-dependent T<inf>c</inf> behavior, and the influence of specific phonon modes. Further theoretical investigations and experimental studies are necessary to fully unlock the potential of NaLiC<inf>4</inf> and its contribution to the development of high-performance superconductors.

Kotmool, Komsilp

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