Tuning the optical properties of monolayer WS₂ for near-infrared-II photothermal therapy: a first-principles study

Abstract

Photothermal therapy (PTT) is a new therapeutic cancer treatment strategy that offers many advantages to traditional cancer treatments, such as minimal invasiveness, higher specificity, and precise temporal selectivity. Optical imaging...

Oxygen-doped antimonene monolayer as a promising anchoring material for lithium–sulfur batteries: a first-principles study

“…We will be substitutionally doping the monolayer with O to enhance its effects on the adsorption of long-chain lithium polysulfides Li 2 S 4 , Li 2 S 6 , and Li 2 S 8 . The defect formation energy ( E form ) 67 is defined by E form = E OSbML − E SbML − E O + E Sb where E OSbML is the total energy of the O-doped antimonene monolayer, E SbML is the total energy of the pristine antimonene monolayer, E O is the chemical potential of the O atom, and E Sb is the chemical potential of the Sb atom.…”

“…We will be substitutionally doping the monolayer with O to enhance its effects on the adsorption of long-chain lithium polysuldes Li 2 S 4 , Li 2 S 6 , and Li 2 S 8 . The defect formation energy (E form ) 67 is dened by…”

Optical and dielectric response of two‐dimensional WX2 (X = Cl, O, S, Se, Te) monolayers: A comprehensive study based on density functional theory

“…[ 12 ] WS 2 is a good near‐infrared‐II (NIR‐II) photothermal agent. [ 10 ] The properties of WX 2 can be modulated under the influence of applied external electric field and strain. WS 2 and WSe 2 are reported to be promising materials under the external field for optical switches and tunable optical filters.…”

“…[1][2][3][4][5] The TMD monolayer materials are direct band gap semiconductors, whose band gaps generally range between 1 and 3 eV. [6][7][8][9][10] Among WX 2 (X = Cl, O, S, Se, Te), the smallest band gap occurs in WTe 2 . Although the lattice constant is the largest.…”