First-principle study on the effect of S/Se/Te doping and V-H coexistence on ZnO electrical conductivity

Yulan Gu; Qingyu Hou; Mude Qi; Xiang Yin; Zhichao Wang

Open Access

First-principle study on the effect of S/Se/Te doping and V_Zn-H_i coexistence on ZnO electrical conductivity

and

| Mar 30, 2023

Materials Science-Poland

Volume 40 (2022): Issue 4 (December 2022)

About this article

Cite

Page range: 54 - 63

Received: Jan 17, 2023

Accepted: Feb 26, 2023

DOI: https://doi.org/10.2478/msp-2022-0047

Keywords
ZnO, S/Se/Te doping, H gap, p-type conductivity

© 2022 Yulan Gu et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Model: (A) Zn36O36, (B) Zn35RO35 (R = S/Se/Te), and (C) Zn35RHiO35 (R = S/Se/Te).Gray, red, yellow, and green represent Zn, O, R (R = S/Se/Te), and H atoms, respectively

Relationship between total energy of Zn36O36 and cutoff energy

Formation energies of

Zn35RO35a1−a3
{\rm{Zn}_{35}}{\rm{RO}}_{35}^{a1 - a3}

(R = S/Se/Te) systems with different relative distances between R substitution atoms and VZn — Formation energies of Zn35RO35a1−a3 {\rm{Zn}_{35}}{\rm{RO}}_{35}^{a1 - a3} (R = S/Se/Te) systems with different relative distances between R substitution atoms and VZn

Formation energies of the

Zn35RHib1−b3O35a1
{\rm{Zn}_{35}}{\rm{RH}_{\rm{i}}}^{b1 - b3}{\rm{O}}_{35}^{a1}

(R = S/Se/Te) system with different positions of b1, b2, and b3 in the Hi — Formation energies of the Zn35RHib1−b3O35a1 {\rm{Zn}_{35}}{\rm{RH}_{\rm{i}}}^{b1 - b3}{\rm{O}}_{35}^{a1} (R = S/Se/Te) system with different positions of b1, b2, and b3 in the Hi

Band structure distribution: (A) Zn35SO35; (B) Zn35SeO35; (C) Zn35TeO35; (D) Zn35SHiO35; (E) Zn35SeHiO35; and (F) Zn35TeHiO35

DOS analysis diagram: (A) Zn36O36, (B) Zn35SO35, (C) Zn35SeO35, and (D) Zn35SHiO35. DOS, density of states

Relative distance d between the replacement atoms and VZn; the reduced lattice constants a and c and volume V of Zn36O36, Zn35RO35 (R = S/Se/Te)a1−a3, and Zn35RHib1−b3O35a2 {\rm{Zn}.{35}}{\rm{R}}{{\rm{H}}.{\rm{i}}}^{b1 - b3}{\rm{O}}.{35}^{a2} (R = S/Se/Te) doping systems

Models	d_{M − V_Zn} (Å)	a (Å)	c (Å)	V (Å³)
Zn₃₆O₃₆	–	a = 3.287	c = 5.299	49.485
${Zn}_{35} {SO}_{35}^{a 1}$ {\rm{Zn}_{35}}{\rm{SO}}_{35}^{a1}	1.992	a = 3.301	c = 5.298	49.988
${Zn}_{35} {SO}_{35}^{a 2}$ {\rm{Zn}_{35}}{\rm{SO}}_{35}^{a2}	3.811	a = 3.303	c = 4.955	50.490
${Zn}_{35} {SO}_{35}^{a 3}$ {\rm{Zn}_{35}}{\rm{SO}}_{35}^{a3}	4.570	a = 3.303	c = 5.334	50.385
${Zn}_{35} {SeO}_{35}^{a 1}$ {\rm{Zn}_{35}}{\rm{SeO}}_{35}^{a1}	1.992	a = 3.304	c = 5.294	50.047
${Zn}_{35} {SeO}_{35}^{a 2}$ {\rm{Zn}_{35}}{\rm{SeO}}_{35}^{a2}	3.811	a = 3.307	c = 5.351	50.708
${Zn}_{35} {SeO}_{35}^{a 3}$ {\rm{Zn}_{35}}{\rm{SeO}}_{35}^{a3}	4.570	a = 3.307	c = 5.338	50.584
${Zn}_{35} {TeO}_{35}^{a 1}$ {\rm{Zn}_{35}}{\rm{TeO}}_{35}^{a1}	1.992	a = 3.308	c = 5.295	50.204
${Zn}_{35} {TeO}_{35}^{a 2}$ {\rm{Zn}_{35}}{\rm{TeO}}_{35}^{a2}	3.811	a = 3.316	c = 5.373	51.131
${Zn}_{35} {TeO}_{35}^{a 3}$ {\rm{Zn}_{35}}{\rm{TeO}}_{35}^{a3}	4.570	a = 3.315	c = 5.344	50.927
${Zn}_{35} {SH}_{i}^{b 1} O_{35}^{a 1}$ {\rm{Zn}_{35}}{\rm{SH}_{\rm{i}}}^{b1}{\rm{O}}_{35}^{a1}	1.992	a = 3.307	c = 5.316	50.332
${Zn}_{35} {SH}_{i}^{b 2} O_{35}^{a 1}$ {\rm{Zn}_{35}}{\rm{SH}_{\rm{i}}}^{b2}{\rm{O}}_{35}^{a1}	1.992	a = 3.332	c = 5.289	50.427
${Zn}_{35} {SH}_{i}^{b 3} O_{35}^{a 1}$ {\rm{Zn}_{35}}{\rm{SH}_{\rm{i}}}^{b3}{\rm{O}}_{35}^{a1}	1.992	a = 3.314	c = 4.968	50.546
${Zn}_{35} {SeH}_{i}^{b 1} O_{35}^{a 1}$ {\rm{Zn}_{35}}{\rm{SeH}_{\rm{i}}}^{b1}{\rm{O}}_{35}^{a1}	1.992	a = 3.309	c = 5.316	50.402
${Zn}_{35} {SeH}_{i}^{b 2} O_{35}^{a 1}$ {\rm{Zn}_{35}}{\rm{SeH}_{\rm{i}}}^{b2}{\rm{O}}_{35}^{a1}	1.992	a = 3.334	c = 5.286	50.468
${Zn}_{35} {SeH}_{i}^{b 3} O_{35}^{a 1}$ {\rm{Zn}_{35}}{\rm{SeH}_{\rm{i}}}^{b3}{\rm{O}}_{35}^{a1}	1.992	a = 3.316	c = 5.317	50.607
${Zn}_{35} {TeH}_{i}^{b 1} O_{35}^{a 1}$ {\rm{Zn}_{35}}{\rm{TeH}_{\rm{i}}}^{b1}{\rm{O}}_{35}^{a1}	1.992	a = 3.317	c = 5.322	50.620
${Zn}_{35} {TeH}_{i}^{b 2} O_{35}^{a 1}$ {\rm{Zn}_{35}}{\rm{TeH}_{\rm{i}}}^{b2}{\rm{O}}_{35}^{a1}	1.992	a = 3.345	c = 5.293	50.690
${Zn}_{35} {TeH}_{i}^{b 3} O_{35}^{a 1}$ {\rm{Zn}_{35}}{\rm{TeH}_{\rm{i}}}^{b3}{\rm{O}}_{35}^{a1}	1.992	a = 3.325	c = 5.322	50.825

Hole concentrations of the Zn36O36, Zn35SO35, Zn35SeO35, and Zn35SHiO35 systems

Models	P_i (×10²¹ cm⁻³)
Zn₃₆O₃₆	0
Zn₃₅SO₃₅	2.80
Zn₃₅SeO₃₅	2.42
Zn₃₅SH_iO₃₅	1.74

Conductivities of the Zn36O36, Zn35SO35, Zn35SeO35, and Zn35SHiO35 systems

Models	σ_i (×10² S·cm⁻¹)

	G→ F	G→ Z
Zn₃₆O₃₆	0	0
Zn₃₅SO₃₅	464.39	0.26
Zn₃₅SeO₃₅	27.08	0.014
Zn₃₅SH_iO₃₅	94.04	474.11

Effective mass, elastic modulus, deformation potential, and hole mobility of Zn35RO35 (R = S/Se/Te) and Zn35RHiO35 (R = S/Se/Te) systems

Models	Direction	m_h^*·m_o⁻¹	c^3D (×10¹¹J·m⁻²)	E_I(eV)	μ_h (cm²·V⁻¹·s⁻¹)
Zn₃₆O₃₆	‖ a	0.22	0	0	0
	‖ a	0.21 [35]	0	0	0
	‖ c	0.17	0	0	0
	‖ c	0.24 [35]	0	0	0
Zn₃₅SO₃₅	‖ a	6.91	54.17	5.07	103.60
Zn₃₅SO₃₅	‖ c	137.89	43.12	4.54	0.058
Zn₃₅SeO₃₅	‖ a	35.93	68.79	2.80	6.698
Zn₃₅SeO₃₅	‖ c	744.99	67.35	2.77	0.004
Zn₃₅TeO₃₅	‖ a	7.23	123.73	44.74	2.707
Zn₃₅TeO₃₅	‖ c	5.06	136.331	46.96	6.625
Zn₃₅SH_iO₃₅	‖ a	19.70	82.69	2.96	33.795
Zn₃₅SH_iO₃₅	‖ c	10.31	57.79	2.47	170.383
Zn₃₅SeH_iO₃₅	‖ a	12.02	95.64	20.54	2.79
Zn₃₅SeH_iO₃₅	‖ c	2.25	71.01	17.70	183.061
Zn₃₅TeH_iO₃₅	‖ a	9.69	118.47	38.63	1.674
Zn₃₅TeH_iO₃₅	‖ c	1.74	104.50	36.28	122.634

eISSN:: 2083-134X
Language:: English

Publication timeframe:: 4 times per year
Journal Subjects:: Materials Sciences, other, Nanomaterials, Functional and Smart Materials, Materials Characterization and Properties

Journal RSS Feed

First-principle study on the effect of S/Se/Te doping and V_Zn-H_i coexistence on ZnO electrical conductivity

Published Online: Mar 30, 2023

Page range: 54 - 63

Received: Jan 17, 2023

Accepted: Feb 26, 2023

DOI: https://doi.org/10.2478/msp-2022-0047

Keywords
ZnO, S/Se/Te doping, H gap, p-type conductivity

© 2022 Yulan Gu et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Fig. 5

Fig. 6

Fig. 7

Relative distance d between the replacement atoms and VZn; the reduced lattice constants a and c and volume V of Zn36O36, Zn35RO35 (R = S/Se/Te)a1−a3, and Zn35RHib1−b3O35a2 {\rm{Zn}.{35}}{\rm{R}}{{\rm{H}}.{\rm{i}}}^{b1 - b3}{\rm{O}}.{35}^{a2} (R = S/Se/Te) doping systems

Hole concentrations of the Zn36O36, Zn35SO35, Zn35SeO35, and Zn35SHiO35 systems

Conductivities of the Zn36O36, Zn35SO35, Zn35SeO35, and Zn35SHiO35 systems

Effective mass, elastic modulus, deformation potential, and hole mobility of Zn35RO35 (R = S/Se/Te) and Zn35RHiO35 (R = S/Se/Te) systems

First-principle study on the effect of S/Se/Te doping and VZn-Hi coexistence on ZnO electrical conductivity

Published Online: Mar 30, 2023

Page range: 54 - 63

Received: Jan 17, 2023

Accepted: Feb 26, 2023

DOI: https://doi.org/10.2478/msp-2022-0047

KeywordsZnO, S/Se/Te doping, H gap, p-type conductivity

© 2022 Yulan Gu et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Fig. 5

Fig. 6

Fig. 7

Relative distance d between the replacement atoms and VZn; the reduced lattice constants a and c and volume V of Zn36O36, Zn35RO35 (R = S/Se/Te)a1−a3, and Zn35RHib1−b3O35a2 {\rm{Zn}.{35}}{\rm{R}}{{\rm{H}}.{\rm{i}}}^{b1 - b3}{\rm{O}}.{35}^{a2} (R = S/Se/Te) doping systems

Hole concentrations of the Zn36O36, Zn35SO35, Zn35SeO35, and Zn35SHiO35 systems

Conductivities of the Zn36O36, Zn35SO35, Zn35SeO35, and Zn35SHiO35 systems

Effective mass, elastic modulus, deformation potential, and hole mobility of Zn35RO35 (R = S/Se/Te) and Zn35RHiO35 (R = S/Se/Te) systems

First-principle study on the effect of S/Se/Te doping and V_Zn-H_i coexistence on ZnO electrical conductivity

Keywords
ZnO, S/Se/Te doping, H gap, p-type conductivity