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Browsing by Author "Kandemir, Ali"
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Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene
İyikanat, Fadıl; Kandemir, Ali; Bacaksız, Cihan; Şahin, Hasan (Beilstein-Institut Zur Forderung der Chemischen Wissenschaften, 2017-08)Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111) surface. It is found ... -
Bilayers of Janus WSSe: Monitoring the stacking type: Via the vibrational spectrum
Kandemir, Ali; Şahin, Hasan (Royal Society of Chemistry, 2018)Motivated by the recent successful synthesis of Janus type single layers of transition metal dichalcogenides, we investigate the stability, vibrational and electronic properties of the Janus single layer structure of WSSe ... -
Hydrogenation-driven phase transition in single-layer TiSe2
İyikanat, Fadıl; Kandemir, Ali; Özaydın, H. Duygu; Senger, Ramazan Tuğrul; Şahin, Hasan (IOP Publishing, 2017-11)First-principles calculations based on density-functional theory are used to investigate the effects of hydrogenation on the structural, vibrational, thermal and electronic properties of the charge density wave (CDW) phase ... -
Increasing solubility of metal silicates by mixed polymeric antiscalants
Topçu, Gökhan; Çelik, Aslı; Kandemir, Ali; Baba, Alper; Şahin, Hasan; Demir, Mustafa M. (Elsevier, 2019-01)The increase of silicate solubility is a big challenge for both hot and cold water because it reduces the deposition of metal silicates frequently observed in such systems and causes operational obstacles. The deposition ... -
Janus single layers of In2SSe: A first-principles study
Kandemir, Ali; Şahin, Hasan (American Physical Society, 2018-04)By performing first-principles calculations, we propose a stable direct band gap semiconductor Janus single-layer structure, In2SSe. The binary analogs of the Janus structure, InS and InSe single layers are reviewed to ... -
Monolayer AsTe2: Stable Robust Metal in 2D, 1D and 0D
Badalov, S. V.; Kandemir, Ali; Şahin, Hasan (Wiley, 2018-09)The structural, phononic, and electronic properties of the monolayer structures of AsTe2 are characterized by performing density functional theory (DFT) calculations. Total energy optimization and phonon calculations reveal ... -
Stability, electronic and phononic properties of β and 1T structures of SiTex (x = 1, 2) and their vertical heterostructures
Kandemir, Ali; İyikanat, Fadıl; Şahin, Hasan (IOP Publishing, 2017-08)By performing first-principles calculations, we predict a novel, stable single layer phase of silicon ditelluride, 1T-SiTe2, and its possible vertical heterostructures with single layer β-SiTe. Structural optimization and ... -
Structural, electronic and phononic properties of PtSe2: From monolayer to bulk
Kandemir, Ali; Akbalı, Barış; Kahraman, Z.; Badalov, S. V.; Özcan, Mehmet; İyikanat, Fadıl; Şahin, Hasan (Institute of Physics Publishing, 2018-06)The layer dependent structural, electronic and vibrational properties of the 1T phase of two dimensional (2D) platinum diselenide are investigated by means of state-of-the-art first-principles calculations. The main findings ... -
Thermal conductivity engineering of bulk and one-dimensional Si-Ge nanoarchitectures
Kandemir, Ali; Özden, Ayberk; Çağın, Tahir; Sevik, Cem (Taylor & Francis, 2017-01)Various theoretical and experimental methods are utilized to investigate the thermal conductivity of nanostructured materials; this is a critical parameter to increase performance of thermoelectric devices. Among these ... -
Thermal transport properties of MoS2 and MoSe2 monolayers
Kandemir, Ali; Yapıcıoğlu, Haluk; Kınacı, Alper; Çalın, Tahir; Sevik, Cem (Institute of Physics Publishing, 2016-01-11)The isolation of single- to few-layer transition metal dichalcogenides opens new directions in the application of two-dimensional materials to nanoelectronics. The characterization of thermal transport in these new ... -
Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties
Mobaraki, Arash; Kandemir, Ali; Yapıcıoğlu, Haluk; Gülseren, Oğuz; Sevik, Cem (Elsevier, 2018-03)In recent years, transition metal dichalcogenides (TMDs) displaying astonishing properties are emerged as a new class of two-dimensional layered materials. The understanding and characterization of thermal transport in ... -
α-Silicene as oxidation-resistant ultra-thin coating material
Kandemir, Ali; İyikanat, Fadıl; Bacaksız, Cihan; Şahin, Hasan (Beilstein-Institut Zur Forderung der Chemischen Wissenschaften, 2017)By performing density functional theory (DFT)-based calculations, the performance of a-silicene as oxidation-resistant coating on Ag(111) surface is investigated. First of all, it is shown that the Ag(111) surface is quite ...
